# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_6TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935728'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.3370(5)
_cell_length_b                   4.60528(24)
_cell_length_c                   11.4184(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 82.134(5)
_cell_angle_gamma                90.0
_cell_volume                     486.366(27)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       0.02 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0294
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1376

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.3993(9) 0.1927(17) -0.1003(6) 1.0 Uiso 0.0182(24) 8
D D1 0.3734(7) 0.4976(18) 0.0309(6) 1.0 Uiso 0.0194(23) 8
D D2 0.2222(10) -0.0170(25) -0.1433(7) 1.0 Uiso 0.0350(29) 8
D D3 0.3833(12) -0.0995(20) -0.2308(8) 1.0 Uiso 0.0472(32) 8
N N1 0.3246(6) 0.3363(11) -0.0064(5) 1.0 Uiso 0.0158(16) 8
N N2 0.3319(7) 0.0093(16) -0.1610(6) 1.0 Uiso 0.0336(25) 8
O O 0.5368(10) 0.2360(20) -0.1165(7) 1.0 Uiso 0.0200(26) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.043(10) . 1_555 N
C D2 2.032(12) . 1_555 N
C D3 2.029(13) . 1_555 N
C N1 1.367(7) . 1_555 N
C N2 1.307(7) . 1_555 N
C O 1.287(11) . 1_555 N
D1 C 2.043(10) . 1_555 N
D1 N1 0.997(8) . 1_555 N
D1 N1 2.047(8) . 2_555 N
D1 O 1.841(10) . -1_665 N
D2 C 2.032(12) . 1_555 N
D2 D3 1.730(14) . 1_555 N
D2 N2 1.024(8) . 1_555 N
D2 O 1.990(13) . -2_455 N
D3 C 2.029(13) . 1_555 N
D3 D2 1.730(14) . 1_555 N
D3 N2 1.006(9) . 1_555 N
D3 O 1.953(13) . 102_644 N
N1 C 1.367(7) . 1_555 N
N1 D1 0.997(8) . 1_555 N
N1 D1 2.047(8) . 2_555 N
N1 N1 1.380(10) . 2_555 N
N2 C 1.307(7) . 1_555 N
N2 D2 1.024(8) . 1_555 N
N2 D3 1.006(9) . 1_555 N
O C 1.287(11) . 1_555 N
O D1 1.841(10) . -1_665 N
O D2 1.990(13) . -2_555 N
O D3 1.953(13) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 119.8(8) 1_555 . 1_555 N
N1 C O 115.5(8) 1_555 . 1_555 N
N2 C O 124.5(9) 1_555 . 1_555 N
C N1 D1 118.7(7) 1_555 . 1_555 N
C N1 N1 118.8(7) 1_555 . 2_555 N
D1 N1 N1 117.9(7) 1_555 . 2_555 N
C N2 D2 120.9(10) 1_555 . 1_555 N
C N2 D3 122.0(11) 1_555 . 1_555 N
D2 N2 D3 117.0(12) 1_555 . 1_555 N

# start Validation Reply Form
_vrf_PLAT157_PRL87942_45_6TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        82.13 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides


#------------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#------------------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_8TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935730'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.3394(7)
_cell_length_b                   4.57648(30)
_cell_length_c                   11.3816(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 82.160(6)
_cell_angle_gamma                90.0
_cell_volume                     481.919(34)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       0.36 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0422
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   0.96
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1442

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.05

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4006(10) 0.1879(19) -0.1011(8) 1.0 Uiso 0.0101(25) 8
D D1 0.3740(9) 0.4987(23) 0.0311(8) 1.0 Uiso 0.0237(30) 8
D D2 0.2214(12) -0.0145(29) -0.1419(8) 1.0 Uiso 0.0287(33) 8
D D3 0.3848(15) -0.1007(25) -0.2324(11) 1.0 Uiso 0.047(4) 8
N N1 0.3238(7) 0.3379(14) -0.0064(7) 1.0 Uiso 0.0196(22) 8
N N2 0.3321(9) 0.0064(20) -0.1616(7) 1.0 Uiso 0.0319(30) 8
O O 0.5385(11) 0.2363(21) -0.1150(8) 1.0 Uiso 0.0077(25) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.061(12) . 1_555 N
C D2 2.021(14) . 1_555 N
C D3 2.015(15) . 1_555 N
C N1 1.392(8) . 1_555 N
C N2 1.302(9) . 1_555 N
C O 1.295(12) . 1_555 N
D1 C 2.061(12) . 1_555 N
D1 N1 0.999(10) . 1_555 N
D1 N1 2.043(11) . 2_555 N
D1 O 1.807(12) . -1_665 N
D2 C 2.021(14) . 1_555 N
D2 D3 1.765(18) . 1_555 N
D2 N2 1.032(10) . 1_555 N
D2 O 1.975(15) . -2_455 N
D3 C 2.015(15) . 1_555 N
D3 D2 1.765(18) . 1_555 N
D3 N2 1.012(11) . 1_555 N
D3 O 1.936(16) . 102_644 N
N1 C 1.392(8) . 1_555 N
N1 D1 0.999(10) . 1_555 N
N1 D1 2.043(11) . 2_555 N
N1 N1 1.366(13) . 2_555 N
N2 C 1.302(9) . 1_555 N
N2 D2 1.032(10) . 1_555 N
N2 D3 1.012(11) . 1_555 N
O C 1.295(12) . 1_555 N
O D1 1.807(12) . -1_665 N
O D2 1.975(15) . -2_555 N
O D3 1.936(16) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 119.1(9) 1_555 . 1_555 N
N1 C O 114.1(8) 1_555 . 1_555 N
N2 C O 126.6(11) 1_555 . 1_555 N
C N1 D1 118.2(9) 1_555 . 1_555 N
C N1 N1 119.2(8) 1_555 . 2_555 N
D1 N1 N1 118.7(9) 1_555 . 2_555 N
C N2 D2 119.6(12) 1_555 . 1_555 N
C N2 D3 120.6(13) 1_555 . 1_555 N
D2 N2 D3 119.5(14) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_8TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        82.16 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
 
 ------------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Supplied and Calc. Volume s.u. Differ by ...          3 Units
RESPONSE: Values output by GSAS which has full access to varince/covarience 
matrix for determination of s.u.

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#------------------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_12TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935733'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4850(5)
_cell_length_b                   3.70468(11)
_cell_length_c                   12.9889(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.632(4)
_cell_angle_gamma                90.0
_cell_volume                     445.825(23)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       0.90 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0266
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.593
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0905

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.03

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4019(6) 0.2022(14) -0.1053(5) 1.0 Uiso 0.0161(16) 8
D D1 0.3747(6) 0.5152(18) 0.0298(4) 1.0 Uiso 0.0245(18) 8
D D2 0.2198(6) 0.0071(19) -0.1477(4) 1.0 Uiso 0.0264(18) 8
D D3 0.3827(7) -0.0524(16) -0.2374(5) 1.0 Uiso 0.0314(18) 8
N N1 0.3248(4) 0.3326(9) -0.0092(4) 1.0 Uiso 0.0117(11) 8
N N2 0.3292(5) 0.0462(12) -0.16745(32) 1.0 Uiso 0.0208(12) 8
O O 0.5350(6) 0.2517(14) -0.1244(5) 1.0 Uiso 0.0100(15) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.073(8) . 1_555 N
C D2 2.053(7) . 1_555 N
C D3 2.000(8) . 1_555 N
C N1 1.392(5) . 1_555 N
C N1 2.388(9) . 2_555 N
C N2 1.304(6) . 1_555 N
C O 1.247(8) . 1_555 N
D1 C 2.073(8) . 1_555 N
D1 N1 1.020(7) . 1_555 N
D1 N1 2.081(7) . 2_555 N
D1 O 1.854(8) . -1_665 N
D2 C 2.053(7) . 1_555 N
D2 D3 1.739(9) . 1_555 N
D2 N2 1.024(5) . 1_555 N
D2 O 1.964(8) . -2_455 N
D3 C 2.000(8) . 1_555 N
D3 D2 1.739(9) . 1_555 N
D3 N2 1.010(6) . 1_555 N
D3 O 1.938(8) . 102_644 N
N1 C 1.392(5) . 1_555 N
N1 C 2.388(9) . 2_555 N
N1 D1 1.020(7) . 1_555 N
N1 D1 2.081(7) . 2_555 N
N1 N1 1.388(8) . 2_555 N
N1 N2 2.306(7) . 1_555 N
N1 O 2.242(9) . 1_555 N
N2 C 1.304(6) . 1_555 N
N2 D2 1.024(5) . 1_555 N
N2 D3 1.010(6) . 1_555 N
N2 N1 2.306(7) . 1_555 N
N2 O 2.274(8) . 1_555 N
O C 1.247(8) . 1_555 N
O D1 1.854(8) . -1_665 N
O D2 1.964(8) . -2_555 N
O D3 1.938(8) . 102_654 N
O N1 2.242(9) . 1_555 N
O N2 2.274(8) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 117.6(5) 1_555 . 1_555 N
N1 C O 116.2(5) 1_555 . 1_555 N
N2 C O 126.2(7) 1_555 . 1_555 N
C N1 D1 117.7(5) 1_555 . 1_555 N
C N1 N1 118.4(5) 1_555 . 2_555 N
D1 N1 N1 118.7(6) 1_555 . 2_555 N
C N2 D2 123.3(6) 1_555 . 1_555 N
C N2 D3 119.1(7) 1_555 . 1_555 N
D2 N2 D3 117.5(7) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_12TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.63 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides

#-----------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Supplied and Calc. Volume s.u. Differ by ...          2 Units
RESPONSE: Values output by GSAS which has full access to varince/covarience 
matrix for determination of s.u.

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#------------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_22TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935738'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4444(5)
_cell_length_b                   3.46902(11)
_cell_length_c                   13.1315(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.318(4)
_cell_angle_gamma                90.0
_cell_volume                     419.731(23)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       2.25 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0329
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1113

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4048(7) 0.2032(15) -0.1068(5) 1.0 Uiso 0.0116(16) 8
D D1 0.3725(7) 0.5205(21) 0.0304(4) 1.0 Uiso 0.0189(17) 8
D D2 0.2153(7) 0.0264(21) -0.1516(5) 1.0 Uiso 0.0229(19) 8
D D3 0.3836(7) -0.0586(19) -0.2400(5) 1.0 Uiso 0.0252(18) 8
N N1 0.3251(5) 0.3224(12) -0.0107(4) 1.0 Uiso 0.0130(13) 8
N N2 0.3257(5) 0.0428(16) -0.1698(4) 1.0 Uiso 0.0162(13) 8
O O 0.5350(9) 0.2617(18) -0.1262(6) 1.0 Uiso 0.0180(21) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.076(9) . 1_555 N
C D2 2.095(9) . 1_555 N
C D3 2.020(8) . 1_555 N
C N1 1.383(6) . 1_555 N
C N2 1.351(7) . 1_555 N
C O 1.217(10) . 1_555 N
D1 C 2.076(9) . 1_555 N
D1 N1 1.035(7) . 1_555 N
D1 N1 2.058(8) . 2_555 N
D1 O 1.843(9) . -1_665 N
D2 C 2.095(9) . 1_555 N
D2 D3 1.775(9) . 1_555 N
D2 N2 1.019(6) . 1_555 N
D2 O 1.939(9) . -2_455 N
D3 C 2.020(8) . 1_555 N
D3 D2 1.775(9) . 1_555 N
D3 N2 1.025(6) . 1_555 N
D3 O 1.864(10) . 102_644 N
N1 C 1.383(6) . 1_555 N
N1 D1 1.035(7) . 1_555 N
N1 D1 2.058(8) . 2_555 N
N1 N1 1.385(9) . 2_555 N
N2 C 1.351(7) . 1_555 N
N2 D2 1.019(6) . 1_555 N
N2 D3 1.025(6) . 1_555 N
O C 1.217(10) . 1_555 N
O D1 1.843(9) . -1_665 N
O D2 1.939(9) . -2_555 N
O D3 1.864(10) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 114.7(5) 1_555 . 1_555 N
N1 C O 117.6(6) 1_555 . 1_555 N
N2 C O 127.6(7) 1_555 . 1_555 N
C N1 D1 117.6(5) 1_555 . 1_555 N
C N1 N1 120.9(5) 1_555 . 2_555 N
D1 N1 N1 115.8(6) 1_555 . 2_555 N
C N2 D2 123.7(6) 1_555 . 1_555 N
C N2 D3 115.8(6) 1_555 . 1_555 N
D2 N2 D3 120.5(7) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_22TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.32 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#------------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_18TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935736'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4568(4)
_cell_length_b                   3.51779(9)
_cell_length_c                   13.1178(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.346(4)
_cell_angle_gamma                90.0
_cell_volume                     425.788(20)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       1.87 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0256
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.824
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0863

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.02

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4049(5) 0.2051(12) -0.1061(4) 1.0 Uiso 0.0141(14) 8
D D1 0.3740(6) 0.5139(17) 0.03077(34) 1.0 Uiso 0.0219(15) 8
D D2 0.2173(6) 0.0231(19) -0.1506(4) 1.0 Uiso 0.0316(17) 8
D D3 0.3841(6) -0.0537(17) -0.2400(4) 1.0 Uiso 0.0294(15) 8
N N1 0.3244(4) 0.3303(10) -0.01119(31) 1.0 Uiso 0.0132(10) 8
N N2 0.3268(4) 0.0436(12) -0.16855(30) 1.0 Uiso 0.0176(11) 8
O O 0.5364(6) 0.2564(14) -0.1267(4) 1.0 Uiso 0.0123(16) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.064(8) . 1_555 N
C D2 2.086(7) . 1_555 N
C D3 2.026(7) . 1_555 N
C N1 1.381(5) . 1_555 N
C N2 1.343(6) . 1_555 N
C O 1.226(7) . 1_555 N
D1 C 2.064(8) . 1_555 N
D1 N1 1.026(5) . 1_555 N
D1 N1 2.053(6) . 2_555 N
D1 O 1.850(7) . -1_665 N
D2 C 2.086(7) . 1_555 N
D2 D3 1.768(8) . 1_555 N
D2 N2 1.013(5) . 1_555 N
D2 O 1.939(8) . -2_455 N
D3 C 2.026(7) . 1_555 N
D3 D2 1.768(8) . 1_555 N
D3 N2 1.033(5) . 1_555 N
D3 O 1.869(7) . 102_644 N
N1 C 1.381(5) . 1_555 N
N1 D1 1.026(5) . 1_555 N
N1 D1 2.053(6) . 2_555 N
N1 N1 1.374(7) . 2_555 N
N1 N2 2.293(6) . 1_555 N
N1 O 2.247(8) . 1_555 N
N2 C 1.343(6) . 1_555 N
N2 D2 1.013(5) . 1_555 N
N2 D3 1.033(5) . 1_555 N
N2 N1 2.293(6) . 1_555 N
N2 O 2.295(6) . 1_555 N
O C 1.226(7) . 1_555 N
O D1 1.850(7) . -1_665 N
O D2 1.939(8) . -2_555 N
O D3 1.869(7) . 102_654 N
O N1 2.247(8) . 1_555 N
O N2 2.295(6) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 114.6(4) 1_555 . 1_555 N
N1 C O 118.9(5) 1_555 . 1_555 N
N2 C O 126.5(6) 1_555 . 1_555 N
C N1 D1 117.3(5) 1_555 . 1_555 N
C N1 N1 122.0(4) 1_555 . 2_555 N
D1 N1 N1 116.9(5) 1_555 . 2_555 N
C N2 D2 124.0(5) 1_555 . 1_555 N
C N2 D3 116.4(5) 1_555 . 1_555 N
D2 N2 D3 119.6(6) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_18TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.35 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#------------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_20TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935737'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4526(5)
_cell_length_b                   3.49778(11)
_cell_length_c                   13.1229(8)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.341(5)
_cell_angle_gamma                90.0
_cell_volume                     423.336(25)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       2.02 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0333
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1134

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4062(7) 0.2027(15) -0.1062(5) 1.0 Uiso 0.0111(17) 8
D D1 0.3738(7) 0.5148(23) 0.0306(4) 1.0 Uiso 0.0220(20) 8
D D2 0.2173(8) 0.0246(23) -0.1513(5) 1.0 Uiso 0.0308(22) 8
D D3 0.3836(7) -0.0543(20) -0.2399(5) 1.0 Uiso 0.0258(19) 8
N N1 0.3242(5) 0.3284(12) -0.0107(4) 1.0 Uiso 0.0147(14) 8
N N2 0.3269(5) 0.0414(16) -0.1690(4) 1.0 Uiso 0.0176(14) 8
O O 0.5361(8) 0.2596(17) -0.1274(6) 1.0 Uiso 0.0111(19) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.066(10) . 1_555 N
C D2 2.095(9) . 1_555 N
C D3 2.024(9) . 1_555 N
C N1 1.393(6) . 1_555 N
C N2 1.353(7) . 1_555 N
C O 1.215(9) . 1_555 N
D1 C 2.066(10) . 1_555 N
D1 N1 1.025(7) . 1_555 N
D1 N1 2.053(8) . 2_555 N
D1 O 1.853(9) . -1_665 N
D2 C 2.095(9) . 1_555 N
D2 D3 1.760(10) . 1_555 N
D2 N2 1.013(6) . 1_555 N
D2 O 1.946(10) . -2_455 N
D3 C 2.024(9) . 1_555 N
D3 D2 1.760(10) . 1_555 N
D3 N2 1.023(7) . 1_555 N
D3 O 1.858(10) . 102_644 N
N1 C 1.393(6) . 1_555 N
N1 D1 1.025(7) . 1_555 N
N1 D1 2.053(8) . 2_555 N
N1 N1 1.370(9) . 2_555 N
N1 N2 2.303(8) . 1_555 N
N1 O 2.252(10) . 1_555 N
N2 C 1.353(7) . 1_555 N
N2 D2 1.013(6) . 1_555 N
N2 D3 1.023(7) . 1_555 N
N2 N1 2.303(8) . 1_555 N
N2 O 2.294(8) . 1_555 N
O C 1.215(9) . 1_555 N
O D1 1.853(9) . -1_665 N
O D2 1.946(10) . -2_555 N
O D3 1.858(10) . 102_654 N
O N1 2.252(10) . 1_555 N
O N2 2.294(8) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 114.0(5) 1_555 . 1_555 N
N1 C O 119.3(6) 1_555 . 1_555 N
N2 C O 126.6(7) 1_555 . 1_555 N
C N1 D1 116.7(6) 1_555 . 1_555 N
C N1 N1 121.8(6) 1_555 . 2_555 N
D1 N1 N1 117.3(7) 1_555 . 2_555 N
C N2 D2 124.0(7) 1_555 . 1_555 N
C N2 D3 116.2(6) 1_555 . 1_555 N
D2 N2 D3 119.7(7) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_20TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.34 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#------------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_7TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935729'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.3380(6)
_cell_length_b                   4.59377(29)
_cell_length_c                   11.4034(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 82.154(6)
_cell_angle_gamma                90.0
_cell_volume                     484.588(34)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       0.26 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0370
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   0.934
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1580

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.02

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4011(10) 0.1905(20) -0.1014(7) 1.0 Uiso 0.0131(27) 8
D D1 0.3732(9) 0.4934(22) 0.0327(7) 1.0 Uiso 0.0204(29) 8
D D2 0.2211(12) -0.0215(28) -0.1404(8) 1.0 Uiso 0.0282(33) 8
D D3 0.3850(15) -0.0987(24) -0.2317(10) 1.0 Uiso 0.047(4) 8
N N1 0.3239(7) 0.3380(13) -0.0062(6) 1.0 Uiso 0.0138(19) 8
N N2 0.3317(9) 0.0060(20) -0.1619(7) 1.0 Uiso 0.0302(29) 8
O O 0.5362(10) 0.2385(25) -0.1163(10) 1.0 Uiso 0.031(4) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.058(11) . 1_555 N
C D2 2.044(13) . 1_555 N
C D3 2.014(15) . 1_555 N
C N1 1.395(8) . 1_555 N
C N2 1.318(9) . 1_555 N
C O 1.269(4) . 1_555 N
D1 C 2.058(11) . 1_555 N
D1 N1 0.987(9) . 1_555 N
D1 N1 2.035(10) . 2_555 N
D1 O 1.833(13) . -1_665 N
D2 C 2.044(13) . 1_555 N
D2 D3 1.766(17) . 1_555 N
D2 N2 1.036(10) . 1_555 N
D2 O 1.979(15) . -2_455 N
D3 C 2.014(15) . 1_555 N
D3 D2 1.766(17) . 1_555 N
D3 N2 1.003(11) . 1_555 N
D3 O 1.938(16) . 102_644 N
N1 C 1.395(8) . 1_555 N
N1 D1 0.987(9) . 1_555 N
N1 D1 2.035(10) . 2_555 N
N1 N1 1.368(12) . 2_555 N
N2 C 1.318(9) . 1_555 N
N2 D2 1.036(10) . 1_555 N
N2 D3 1.003(11) . 1_555 N
O C 1.269(4) . 1_555 N
O D1 1.833(13) . -1_665 N
O D2 1.979(15) . -2_555 N
O D3 1.938(16) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 118.7(9) 1_555 . 1_555 N
N1 C O 114.8(10) 1_555 . 1_555 N
N2 C O 126.4(11) 1_555 . 1_555 N
C N1 D1 118.6(9) 1_555 . 1_555 N
C N1 N1 119.2(7) 1_555 . 2_555 N
D1 N1 N1 118.7(9) 1_555 . 2_555 N
C N2 D2 120.0(11) 1_555 . 1_555 N
C N2 D3 119.8(13) 1_555 . 1_555 N
D2 N2 D3 120.0(14) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_7TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        82.15 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
 
#------------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Supplied and Calc. Volume s.u. Differ by ...          2 Units
RESPONSE: Values output by GSAS which has full access to varince/covarience 
matrixfor determination of s.u.

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#------------------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_9TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935731'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.3429(5)
_cell_length_b                   4.55499(24)
_cell_length_c                   11.3567(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 82.183(5)
_cell_angle_gamma                90.0
_cell_volume                     478.816(26)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       0.50 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0329
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.146
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1224

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.05

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4024(8) 0.1899(15) -0.1012(6) 1.0 Uiso 0.0073(20) 8
D D1 0.3741(8) 0.5053(19) 0.0324(6) 1.0 Uiso 0.0272(26) 8
D D2 0.2204(10) -0.0141(23) -0.1420(7) 1.0 Uiso 0.0249(25) 8
D D3 0.3836(12) -0.1014(19) -0.2313(8) 1.0 Uiso 0.0389(30) 8
N N1 0.3254(6) 0.3399(11) -0.0066(5) 1.0 Uiso 0.0147(16) 8
N N2 0.3315(7) 0.0083(15) -0.1605(6) 1.0 Uiso 0.0286(23) 8
O O 0.5361(10) 0.2318(19) -0.1146(8) 1.0 Uiso 0.0185(26) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.080(10) . 1_555 N
C D2 2.046(11) . 1_555 N
C D3 2.011(12) . 1_555 N
C N1 1.389(7) . 1_555 N
C N2 1.303(7) . 1_555 N
C O 1.252(11) . 1_555 N
D1 C 2.080(10) . 1_555 N
D1 N1 1.012(8) . 1_555 N
D1 O 1.795(10) . -1_665 N
D2 C 2.046(11) . 1_555 N
D2 D3 1.758(14) . 1_555 N
D2 N2 1.036(8) . 1_555 N
D2 O 1.974(12) . -2_455 N
D3 C 2.011(12) . 1_555 N
D3 D2 1.758(14) . 1_555 N
D3 N2 1.013(9) . 1_555 N
D3 O 1.961(13) . 102_644 N
N1 C 1.389(7) . 1_555 N
N1 D1 1.012(8) . 1_555 N
N1 N1 1.396(10) . 2_555 N
N2 C 1.303(7) . 1_555 N
N2 D2 1.036(8) . 1_555 N
N2 D3 1.013(9) . 1_555 N
O C 1.252(11) . 1_555 N
O D1 1.795(10) . -1_665 N
O D2 1.974(12) . -2_555 N
O D3 1.961(13) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 117.8(7) 1_555 . 1_555 N
N1 C O 115.0(7) 1_555 . 1_555 N
N2 C O 127.1(9) 1_555 . 1_555 N
C N1 D1 119.2(7) 1_555 . 1_555 N
C N1 N1 119.5(6) 1_555 . 2_555 N
D1 N1 N1 117.4(7) 1_555 . 2_555 N
C N2 D2 121.6(9) 1_555 . 1_555 N
C N2 D3 120.0(10) 1_555 . 1_555 N
D2 N2 D3 118.2(11) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_9TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        82.18 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#----------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_25TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935739'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4344(5)
_cell_length_b                   3.44007(10)
_cell_length_c                   13.1345(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.317(4)
_cell_angle_gamma                90.0
_cell_volume                     415.879(24)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       2.53 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0342
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0969

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4037(7) 0.2043(16) -0.1054(5) 1.0 Uiso 0.0139(17) 8
D D1 0.3755(6) 0.5211(22) 0.0308(4) 1.0 Uiso 0.0176(17) 8
D D2 0.2158(7) 0.0209(23) -0.1511(5) 1.0 Uiso 0.0273(20) 8
D D3 0.3855(7) -0.0512(22) -0.2401(5) 1.0 Uiso 0.0313(20) 8
N N1 0.3236(5) 0.3256(12) -0.0094(4) 1.0 Uiso 0.0127(13) 8
N N2 0.3261(5) 0.0487(15) -0.1702(4) 1.0 Uiso 0.0166(14) 8
O O 0.5367(8) 0.2603(18) -0.1272(6) 1.0 Uiso 0.0166(21) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.062(9) . 1_555 N
C D2 2.090(9) . 1_555 N
C D3 2.016(9) . 1_555 N
C N1 1.385(6) . 1_555 N
C N2 1.349(7) . 1_555 N
C O 1.239(10) . 1_555 N
D1 C 2.062(9) . 1_555 N
D1 N1 1.041(7) . 1_555 N
D1 O 1.820(9) . -1_665 N
D2 C 2.090(9) . 1_555 N
D2 D3 1.781(9) . 1_555 N
D2 N2 1.021(6) . 1_555 N
D2 O 1.911(10) . -2_455 N
D3 C 2.016(9) . 1_555 N
D3 D2 1.781(9) . 1_555 N
D3 N2 1.024(6) . 1_555 N
D3 O 1.854(10) . 102_644 N
N1 C 1.385(6) . 1_555 N
N1 D1 1.041(7) . 1_555 N
N1 N1 1.356(9) . 2_555 N
N2 C 1.349(7) . 1_555 N
N2 D2 1.021(6) . 1_555 N
N2 D3 1.024(6) . 1_555 N
O C 1.239(10) . 1_555 N
O D1 1.820(9) . -1_665 N
O D2 1.911(10) . -2_555 N
O D3 1.854(10) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 115.5(5) 1_555 . 1_555 N
N1 C O 119.1(6) 1_555 . 1_555 N
N2 C O 125.3(7) 1_555 . 1_555 N
C N1 D1 115.6(5) 1_555 . 1_555 N
C N1 N1 119.9(5) 1_555 . 2_555 N
D1 N1 N1 119.0(7) 1_555 . 2_555 N
C N2 D2 123.2(7) 1_555 . 1_555 N
C N2 D3 115.7(6) 1_555 . 1_555 N
D2 N2 D3 121.1(7) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_25TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.32 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#-----------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#-----------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_16TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935735'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4644(5)
_cell_length_b                   3.55030(11)
_cell_length_c                   13.1017(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.388(4)
_cell_angle_gamma                90.0
_cell_volume                     429.617(24)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       1.63 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0320
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0949

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4031(6) 0.1997(14) -0.1062(5) 1.0 Uiso 0.0122(15) 8
D D1 0.3726(7) 0.5176(21) 0.0305(4) 1.0 Uiso 0.0209(17) 8
D D2 0.2165(7) 0.0118(24) -0.1514(5) 1.0 Uiso 0.0274(19) 8
D D3 0.3830(7) -0.0507(21) -0.2407(5) 1.0 Uiso 0.0294(18) 8
N N1 0.3246(4) 0.3283(11) -0.0104(4) 1.0 Uiso 0.0133(12) 8
N N2 0.3279(5) 0.0472(13) -0.1691(4) 1.0 Uiso 0.0198(13) 8
O O 0.5356(7) 0.2522(17) -0.1273(5) 1.0 Uiso 0.0110(18) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.083(9) . 1_555 N
C D2 2.091(8) . 1_555 N
C D3 2.020(9) . 1_555 N
C N1 1.388(6) . 1_555 N
C N1 2.398(9) . 2_555 N
C N2 1.318(7) . 1_555 N
C O 1.238(9) . 1_555 N
D1 C 2.083(9) . 1_555 N
D1 N1 1.026(7) . 1_555 N
D1 N1 2.055(7) . 2_555 N
D1 O 1.873(9) . -1_665 N
D2 C 2.091(8) . 1_555 N
D2 D3 1.760(9) . 1_555 N
D2 N2 1.037(6) . 1_555 N
D2 O 1.916(10) . -2_455 N
D3 C 2.020(9) . 1_555 N
D3 D2 1.760(9) . 1_555 N
D3 N2 1.029(6) . 1_555 N
D3 O 1.869(9) . 102_644 N
N1 C 1.388(6) . 1_555 N
N1 C 2.398(9) . 2_555 N
N1 D1 1.026(7) . 1_555 N
N1 D1 2.055(7) . 2_555 N
N1 N1 1.379(8) . 2_555 N
N1 N2 2.301(7) . 1_555 N
N1 O 2.252(10) . 1_555 N
N2 C 1.318(7) . 1_555 N
N2 D2 1.037(6) . 1_555 N
N2 D3 1.029(6) . 1_555 N
N2 N1 2.301(7) . 1_555 N
N2 O 2.273(8) . 1_555 N
O C 1.238(9) . 1_555 N
O D1 1.873(9) . -1_665 N
O D2 1.916(10) . -2_555 N
O D3 1.869(9) . 102_654 N
O N1 2.252(10) . 1_555 N
O N2 2.273(8) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 116.4(5) 1_555 . 1_555 N
N1 C O 117.9(6) 1_555 . 1_555 N
N2 C O 125.5(7) 1_555 . 1_555 N
C N1 D1 118.5(5) 1_555 . 1_555 N
C N1 N1 120.1(5) 1_555 . 2_555 N
D1 N1 N1 116.6(6) 1_555 . 2_555 N
C N2 D2 124.8(6) 1_555 . 1_555 N
C N2 D3 118.3(6) 1_555 . 1_555 N
D2 N2 D3 116.9(7) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_16TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.39 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#---------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Supplied and Calc. Volume s.u. Differ by ...          2 Units
RESPONSE: Values output by GSAS which has full access to varince/covarience 
matrix for determination of s.u.

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#---------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_14TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935734'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4768(5)
_cell_length_b                   3.61125(13)
_cell_length_c                   13.0677(8)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.463(5)
_cell_angle_gamma                90.0
_cell_volume                     436.554(26)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       1.31 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0322
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0907

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.03

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4013(6) 0.2038(15) -0.1053(5) 1.0 Uiso 0.0120(17) 8
D D1 0.3732(7) 0.5259(22) 0.0293(5) 1.0 Uiso 0.0239(19) 8
D D2 0.2196(8) 0.0064(21) -0.1512(5) 1.0 Uiso 0.0271(20) 8
D D3 0.3837(7) -0.0516(21) -0.2376(5) 1.0 Uiso 0.0257(20) 8
N N1 0.3253(5) 0.3264(12) -0.0092(4) 1.0 Uiso 0.0141(14) 8
N N2 0.3276(5) 0.0518(16) -0.1688(4) 1.0 Uiso 0.0200(14) 8
O O 0.5360(8) 0.2506(17) -0.1266(6) 1.0 Uiso 0.0107(19) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.078(9) . 1_555 N
C D2 2.069(9) . 1_555 N
C D3 1.997(9) . 1_555 N
C N1 1.378(6) . 1_555 N
C N1 2.378(9) . 2_555 N
C N2 1.315(7) . 1_555 N
C O 1.257(9) . 1_555 N
D1 C 2.078(9) . 1_555 N
D1 N1 1.038(8) . 1_555 N
D1 N1 2.084(8) . 2_555 N
D1 O 1.866(9) . -1_665 N
D2 C 2.069(9) . 1_555 N
D2 D3 1.725(9) . 1_555 N
D2 N2 1.012(6) . 1_555 N
D2 O 1.936(10) . -2_455 N
D3 C 1.997(9) . 1_555 N
D3 D2 1.725(9) . 1_555 N
D3 N2 1.011(7) . 1_555 N
D3 O 1.912(9) . 102_644 N
N1 C 1.378(6) . 1_555 N
N1 C 2.378(9) . 2_555 N
N1 D1 1.038(8) . 1_555 N
N1 D1 2.084(8) . 2_555 N
N1 N1 1.395(9) . 2_555 N
N1 N2 2.305(8) . 1_555 N
N1 O 2.255(10) . 1_555 N
N2 C 1.315(7) . 1_555 N
N2 D2 1.012(6) . 1_555 N
N2 D3 1.011(7) . 1_555 N
N2 N1 2.305(8) . 1_555 N
N2 O 2.279(8) . 1_555 N
O C 1.257(9) . 1_555 N
O D1 1.866(9) . -1_665 N
O D2 1.936(10) . -2_555 N
O D3 1.912(9) . 102_654 N
O N1 2.255(10) . 1_555 N
O N2 2.279(8) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 117.7(5) 1_555 . 1_555 N
N1 C O 117.6(6) 1_555 . 1_555 N
N2 C O 124.7(7) 1_555 . 1_555 N
C N1 D1 117.9(5) 1_555 . 1_555 N
C N1 N1 118.0(6) 1_555 . 2_555 N
D1 N1 N1 117.1(6) 1_555 . 2_555 N
C N2 D2 125.0(7) 1_555 . 1_555 N
C N2 D3 117.8(7) 1_555 . 1_555 N
D2 N2 D3 116.9(8) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_14TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.46 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#----------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_30TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935741'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4190(5)
_cell_length_b                   3.39405(10)
_cell_length_c                   13.1379(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.310(4)
_cell_angle_gamma                90.0
_cell_volume                     409.743(22)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       3.04 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0336
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0770

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4032(6) 0.2072(14) -0.1058(4) 1.0 Uiso 0.0087(14) 8
D D1 0.3762(6) 0.5160(21) 0.0318(4) 1.0 Uiso 0.0194(16) 8
D D2 0.2167(7) 0.0218(23) -0.1524(5) 1.0 Uiso 0.0254(18) 8
D D3 0.3854(7) -0.0501(20) -0.2413(5) 1.0 Uiso 0.0266(18) 8
N N1 0.3237(4) 0.3284(11) -0.0096(4) 1.0 Uiso 0.0107(12) 8
N N2 0.3271(5) 0.0496(14) -0.17076(33) 1.0 Uiso 0.0166(12) 8
O O 0.5375(8) 0.2596(18) -0.1274(5) 1.0 Uiso 0.0166(19) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.057(8) . 1_555 N
C D2 2.080(8) . 1_555 N
C D3 2.023(8) . 1_555 N
C N1 1.382(6) . 1_555 N
C N2 1.340(6) . 1_555 N
C O 1.247(9) . 1_555 N
D1 C 2.057(8) . 1_555 N
D1 N1 1.032(6) . 1_555 N
D1 O 1.807(8) . -1_665 N
D2 C 2.080(8) . 1_555 N
D2 D3 1.770(9) . 1_555 N
D2 N2 1.019(6) . 1_555 N
D2 O 1.904(9) . -2_455 N
D3 C 2.023(8) . 1_555 N
D3 D2 1.770(9) . 1_555 N
D3 N2 1.026(6) . 1_555 N
D3 O 1.835(10) . 102_644 N
N1 C 1.382(6) . 1_555 N
N1 D1 1.032(6) . 1_555 N
N1 N1 1.355(8) . 2_555 N
N2 C 1.340(6) . 1_555 N
N2 D2 1.019(6) . 1_555 N
N2 D3 1.026(6) . 1_555 N
O C 1.247(9) . 1_555 N
O D1 1.807(8) . -1_665 N
O D2 1.904(9) . -2_555 N
O D3 1.835(10) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 116.3(5) 1_555 . 1_555 N
N1 C O 119.0(5) 1_555 . 1_555 N
N2 C O 124.7(7) 1_555 . 1_555 N
C N1 D1 116.1(5) 1_555 . 1_555 N
C N1 N1 119.8(5) 1_555 . 2_555 N
D1 N1 N1 119.5(6) 1_555 . 2_555 N
C N2 D2 123.1(6) 1_555 . 1_555 N
C N2 D3 116.9(6) 1_555 . 1_555 N
D2 N2 D3 120.0(7) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_30TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.31 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#----------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#----------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_27TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935740'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4251(5)
_cell_length_b                   3.41438(10)
_cell_length_c                   13.1382(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.309(4)
_cell_angle_gamma                90.0
_cell_volume                     412.467(23)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       2.81 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0334
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0799

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.02

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4040(6) 0.2055(14) -0.1058(5) 1.0 Uiso 0.0103(15) 8
D D1 0.3769(6) 0.5115(23) 0.0306(4) 1.0 Uiso 0.0197(17) 8
D D2 0.2167(7) 0.0216(24) -0.1523(5) 1.0 Uiso 0.0251(18) 8
D D3 0.3857(7) -0.0503(21) -0.2407(5) 1.0 Uiso 0.0234(18) 8
N N1 0.3236(5) 0.3299(11) -0.0095(4) 1.0 Uiso 0.0101(13) 8
N N2 0.3271(5) 0.0452(15) -0.17067(34) 1.0 Uiso 0.0178(13) 8
O O 0.5360(8) 0.2629(17) -0.1265(5) 1.0 Uiso 0.0114(18) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.042(9) . 1_555 N
C D2 2.086(9) . 1_555 N
C D3 2.017(8) . 1_555 N
C N1 1.391(6) . 1_555 N
C N1 2.377(9) . 2_555 N
C N2 1.349(6) . 1_555 N
C O 1.230(9) . 1_555 N
D1 C 2.042(9) . 1_555 N
D1 N1 1.016(7) . 1_555 N
D1 N1 2.064(7) . 2_555 N
D1 O 1.819(9) . -1_665 N
D2 C 2.086(9) . 1_555 N
D2 D3 1.770(9) . 1_555 N
D2 N2 1.018(6) . 1_555 N
D2 O 1.925(9) . -2_455 N
D3 C 2.017(8) . 1_555 N
D3 D2 1.770(9) . 1_555 N
D3 N2 1.018(6) . 1_555 N
D3 O 1.851(10) . 102_644 N
N1 C 1.391(6) . 1_555 N
N1 C 2.377(9) . 2_555 N
N1 D1 1.016(7) . 1_555 N
N1 D1 2.064(7) . 2_555 N
N1 N1 1.354(9) . 2_555 N
N1 N2 2.323(7) . 1_555 N
N1 O 2.252(10) . 1_555 N
N2 C 1.349(6) . 1_555 N
N2 D2 1.018(6) . 1_555 N
N2 D3 1.018(6) . 1_555 N
N2 N1 2.323(7) . 1_555 N
N2 O 2.295(8) . 1_555 N
O C 1.230(9) . 1_555 N
O D1 1.819(9) . -1_665 N
O D2 1.925(9) . -2_555 N
O D3 1.851(10) . 102_654 N
O N1 2.252(10) . 1_555 N
O N2 2.295(8) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 115.9(5) 1_555 . 1_555 N
N1 C O 118.4(5) 1_555 . 1_555 N
N2 C O 125.6(7) 1_555 . 1_555 N
C N1 D1 115.2(5) 1_555 . 1_555 N
C N1 N1 119.9(5) 1_555 . 2_555 N
D1 N1 N1 120.5(6) 1_555 . 2_555 N
C N2 D2 123.0(7) 1_555 . 1_555 N
C N2 D3 116.1(6) 1_555 . 1_555 N
D2 N2 D3 120.8(7) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_27TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.31 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#----------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#---------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_36TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935743'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4033(5)
_cell_length_b                   3.35415(10)
_cell_length_c                   13.1320(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.321(5)
_cell_angle_gamma                90.0
_cell_volume                     404.087(24)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       3.57 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0355
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0836

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4040(7) 0.2078(16) -0.1057(5) 1.0 Uiso 0.0129(17) 8
D D1 0.3785(6) 0.5102(23) 0.0318(4) 1.0 Uiso 0.0209(17) 8
D D2 0.2173(7) 0.0199(23) -0.1528(5) 1.0 Uiso 0.0265(18) 8
D D3 0.3845(7) -0.0462(21) -0.2432(5) 1.0 Uiso 0.0273(19) 8
N N1 0.3237(4) 0.3289(10) -0.0102(4) 1.0 Uiso 0.0078(12) 8
N N2 0.3278(5) 0.0492(13) -0.17082(35) 1.0 Uiso 0.0138(11) 8
O O 0.5373(7) 0.2599(18) -0.1284(5) 1.0 Uiso 0.0099(16) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.039(9) . 1_555 N
C D2 2.083(9) . 1_555 N
C D3 2.041(8) . 1_555 N
C N1 1.375(6) . 1_555 N
C N2 1.341(6) . 1_555 N
C O 1.236(9) . 1_555 N
D1 C 2.039(9) . 1_555 N
D1 N1 1.032(6) . 1_555 N
D1 O 1.809(8) . -1_665 N
D2 C 2.083(9) . 1_555 N
D2 D3 1.764(9) . 1_555 N
D2 N2 1.018(6) . 1_555 N
D2 O 1.900(9) . -2_455 N
D3 C 2.041(8) . 1_555 N
D3 D2 1.764(9) . 1_555 N
D3 N2 1.033(6) . 1_555 N
D3 O 1.806(9) . 102_644 N
N1 C 1.375(6) . 1_555 N
N1 D1 1.032(6) . 1_555 N
N1 N1 1.353(8) . 2_555 N
N2 C 1.341(6) . 1_555 N
N2 D2 1.018(6) . 1_555 N
N2 D3 1.033(6) . 1_555 N
O C 1.236(9) . 1_555 N
O D1 1.809(8) . -1_665 N
O D2 1.900(9) . -2_555 N
O D3 1.806(9) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 115.9(5) 1_555 . 1_555 N
N1 C O 120.2(6) 1_555 . 1_555 N
N2 C O 123.9(7) 1_555 . 1_555 N
C N1 D1 115.0(5) 1_555 . 1_555 N
C N1 N1 120.9(6) 1_555 . 2_555 N
D1 N1 N1 120.3(6) 1_555 . 2_555 N
C N2 D2 123.4(6) 1_555 . 1_555 N
C N2 D3 118.0(6) 1_555 . 1_555 N
D2 N2 D3 118.6(7) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_36TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.32 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#-----------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#--------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_33TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935742'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4113(5)
_cell_length_b                   3.37412(10)
_cell_length_c                   13.1358(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.317(4)
_cell_angle_gamma                90.0
_cell_volume                     406.949(22)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       3.28 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0346
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0890

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.05

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4030(6) 0.2074(15) -0.1066(5) 1.0 Uiso 0.0097(15) 8
D D1 0.3767(7) 0.5175(21) 0.0314(4) 1.0 Uiso 0.0207(17) 8
D D2 0.2175(7) 0.0235(22) -0.1520(5) 1.0 Uiso 0.0209(17) 8
D D3 0.3857(7) -0.0490(20) -0.2418(5) 1.0 Uiso 0.0238(18) 8
N N1 0.3240(5) 0.3247(11) -0.0099(4) 1.0 Uiso 0.0090(12) 8
N N2 0.3269(5) 0.0483(13) -0.17096(34) 1.0 Uiso 0.0140(11) 8
O O 0.5373(7) 0.2538(18) -0.1277(5) 1.0 Uiso 0.0106(16) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.061(9) . 1_555 N
C D2 2.061(8) . 1_555 N
C D3 2.014(8) . 1_555 N
C N1 1.382(6) . 1_555 N
C N1 2.372(9) . 2_555 N
C N2 1.335(6) . 1_555 N
C O 1.242(9) . 1_555 N
D1 C 2.061(9) . 1_555 N
D1 N1 1.040(6) . 1_555 N
D1 N1 2.076(7) . 2_555 N
D1 O 1.816(8) . -1_665 N
D2 C 2.061(8) . 1_555 N
D2 D3 1.771(9) . 1_555 N
D2 N2 1.008(6) . 1_555 N
D2 O 1.901(9) . -2_455 N
D3 C 2.014(8) . 1_555 N
D3 D2 1.771(9) . 1_555 N
D3 N2 1.027(6) . 1_555 N
D3 O 1.834(10) . 102_644 N
N1 C 1.382(6) . 1_555 N
N1 C 2.372(9) . 2_555 N
N1 D1 1.040(6) . 1_555 N
N1 D1 2.076(7) . 2_555 N
N1 N1 1.360(8) . 2_555 N
N1 N2 2.307(7) . 1_555 N
N1 O 2.262(10) . 1_555 N
N2 C 1.335(6) . 1_555 N
N2 D2 1.008(6) . 1_555 N
N2 D3 1.027(6) . 1_555 N
N2 N1 2.307(7) . 1_555 N
N2 O 2.285(8) . 1_555 N
O C 1.242(9) . 1_555 N
O D1 1.816(8) . -1_665 N
O D2 1.901(9) . -2_555 N
O D3 1.834(10) . 102_654 N
O N1 2.262(10) . 1_555 N
O N2 2.285(8) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 116.2(5) 1_555 . 1_555 N
N1 C O 119.0(5) 1_555 . 1_555 N
N2 C O 124.8(7) 1_555 . 1_555 N
C N1 D1 115.9(5) 1_555 . 1_555 N
C N1 N1 119.8(5) 1_555 . 2_555 N
D1 N1 N1 119.1(6) 1_555 . 2_555 N
C N2 D2 122.6(6) 1_555 . 1_555 N
C N2 D3 116.4(6) 1_555 . 1_555 N
D2 N2 D3 121.0(7) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_33TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.32 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#-----------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#-----------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_10TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935732'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.4872(7)
_cell_length_b                   3.81402(19)
_cell_length_c                   12.8589(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.936(7)
_cell_angle_gamma                90.0
_cell_volume                     455.01(4)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       0.62 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0380
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.495
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1509

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4006(9) 0.2028(19) -0.1043(7) 1.0 Uiso 0.0200(29) 8
D D1 0.3734(8) 0.5228(26) 0.0297(6) 1.0 Uiso 0.0256(26) 8
D D2 0.2218(11) 0.0176(31) -0.1491(8) 1.0 Uiso 0.0324(31) 8
D D3 0.3787(11) -0.0602(24) -0.2362(8) 1.0 Uiso 0.0300(27) 8
N N1 0.3248(7) 0.3331(13) -0.0082(6) 1.0 Uiso 0.0121(16) 8
N N2 0.3314(7) 0.0348(21) -0.1654(5) 1.0 Uiso 0.0250(19) 8
O O 0.5361(10) 0.2558(21) -0.1235(7) 1.0 Uiso 0.0110(26) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.083(13) . 1_555 N
C D2 2.029(12) . 1_555 N
C D3 2.018(14) . 1_555 N
C N1 1.385(8) . 1_555 N
C N1 2.371(13) . 2_555 N
C N2 1.294(10) . 1_555 N
C O 1.273(12) . 1_555 N
D1 C 2.083(13) . 1_555 N
D1 N1 1.034(10) . 1_555 N
D1 N1 2.086(10) . 2_555 N
D1 O 1.827(12) . -1_665 N
D2 C 2.029(12) . 1_555 N
D2 D3 1.691(14) . 1_555 N
D2 N2 1.019(9) . 1_555 N
D2 O 2.014(13) . -2_455 N
D3 C 2.018(14) . 1_555 N
D3 D2 1.691(14) . 1_555 N
D3 N2 0.995(9) . 1_555 N
D3 O 1.947(12) . 102_644 N
N1 C 1.385(8) . 1_555 N
N1 C 2.371(13) . 2_555 N
N1 D1 1.034(10) . 1_555 N
N1 D1 2.086(10) . 2_555 N
N1 N1 1.390(12) . 2_555 N
N1 N2 2.308(10) . 1_555 N
N1 O 2.249(12) . 1_555 N
N2 C 1.294(10) . 1_555 N
N2 D2 1.019(9) . 1_555 N
N2 D3 0.995(9) . 1_555 N
N2 N1 2.308(10) . 1_555 N
N2 O 2.282(12) . 1_555 N
O C 1.273(12) . 1_555 N
O D1 1.827(12) . -1_665 N
O D2 2.014(13) . -2_555 N
O D3 1.947(12) . 102_654 N
O N1 2.249(12) . 1_555 N
O N2 2.282(12) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 119.0(7) 1_555 . 1_555 N
N1 C O 115.5(7) 1_555 . 1_555 N
N2 C O 125.5(10) 1_555 . 1_555 N
C N1 D1 118.2(7) 1_555 . 1_555 N
C N1 N1 117.3(7) 1_555 . 2_555 N
D1 N1 N1 118.0(8) 1_555 . 2_555 N
C N2 D2 122.2(9) 1_555 . 1_555 N
C N2 D3 123.2(11) 1_555 . 1_555 N
D2 N2 D3 114.2(11) 1_555 . 1_555 N
_vrf_PLAT157_PRL87942_45_10TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.94 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides

#------------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Supplied and Calc. Volume s.u. Differ by ...          2 Units
RESPONSE: Values output by GSAS which has full access to varince/covarience
 matrixfor determination of s.u.

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#------------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_39TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935744'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.3926(5)
_cell_length_b                   3.33285(10)
_cell_length_c                   13.1269(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.329(5)
_cell_angle_gamma                90.0
_cell_volume                     400.919(23)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       3.89 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0351
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.02
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.0904

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4026(7) 0.2052(16) -0.1063(5) 1.0 Uiso 0.0102(16) 8
D D1 0.3781(6) 0.5088(23) 0.0310(4) 1.0 Uiso 0.0208(17) 8
D D2 0.2168(7) 0.0186(23) -0.1527(6) 1.0 Uiso 0.0258(17) 8
D D3 0.3835(8) -0.0453(21) -0.2420(5) 1.0 Uiso 0.0266(18) 8
N N1 0.3235(4) 0.3287(10) -0.0101(4) 1.0 Uiso 0.0089(12) 8
N N2 0.3270(5) 0.0510(14) -0.1712(4) 1.0 Uiso 0.0140(11) 8
O O 0.5366(7) 0.2621(17) -0.1280(5) 1.0 Uiso 0.0086(16) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.035(9) . 1_555 N
C D2 2.067(9) . 1_555 N
C D3 2.010(8) . 1_555 N
C N1 1.380(6) . 1_555 N
C N2 1.326(6) . 1_555 N
C O 1.243(9) . 1_555 N
D1 C 2.035(9) . 1_555 N
D1 N1 1.017(6) . 1_555 N
D1 O 1.816(8) . -1_665 N
D2 C 2.067(9) . 1_555 N
D2 D3 1.751(9) . 1_555 N
D2 N2 1.015(6) . 1_555 N
D2 O 1.898(9) . -2_455 N
D3 C 2.010(8) . 1_555 N
D3 D2 1.751(9) . 1_555 N
D3 N2 1.016(6) . 1_555 N
D3 O 1.824(9) . 102_644 N
N1 C 1.380(6) . 1_555 N
N1 D1 1.017(6) . 1_555 N
N1 N1 1.348(8) . 2_555 N
N2 C 1.326(6) . 1_555 N
N2 D2 1.015(6) . 1_555 N
N2 D3 1.016(6) . 1_555 N
O C 1.243(9) . 1_555 N
O D1 1.816(8) . -1_665 N
O D2 1.898(9) . -2_555 N
O D3 1.824(9) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 116.5(5) 1_555 . 1_555 N
N1 C O 118.7(5) 1_555 . 1_555 N
N2 C O 124.7(7) 1_555 . 1_555 N
C N1 D1 115.4(5) 1_555 . 1_555 N
C N1 N1 120.2(6) 1_555 . 2_555 N
D1 N1 N1 120.6(6) 1_555 . 2_555 N
C N2 D2 123.3(6) 1_555 . 1_555 N
C N2 D3 117.6(6) 1_555 . 1_555 N
D2 N2 D3 119.0(7) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_39TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        77.33 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#--------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#--------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_0TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935746'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.3308(8)
_cell_length_b                   4.6415(4)
_cell_length_c                   11.4721(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 82.069(6)
_cell_angle_gamma                90.0
_cell_volume                     492.10(9)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       0.0 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0399
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.318
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1352

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4024(9) 0.1952(19) -0.0992(7) 1.0 Uiso 0.0127(24) 8
D D1 0.3749(8) 0.4956(20) 0.0315(7) 1.0 Uiso 0.0250(28) 8
D D2 0.2207(11) -0.0170(24) -0.1402(7) 1.0 Uiso 0.0260(27) 8
D D3 0.3814(13) -0.0954(22) -0.2299(9) 1.0 Uiso 0.049(4) 8
N N1 0.3240(6) 0.3341(12) -0.0058(6) 1.0 Uiso 0.0152(18) 8
N N2 0.3337(8) 0.0166(18) -0.1593(6) 1.0 Uiso 0.0339(27) 8
O O 0.5376(11) 0.2383(23) -0.1161(8) 1.0 Uiso 0.0236(31) 8


loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.038(11) . 1_555 N
C D2 2.071(12) . 1_555 N
C D3 2.046(14) . 1_555 N
C N1 1.372(8) . 1_555 N
C N2 1.302(7) . 1_555 N
C O 1.265(11) . 1_555 N
D1 C 2.038(11) . 1_555 N
D1 N1 1.014(9) . 1_555 N
D1 O 1.831(11) . -1_665 N
D2 C 2.071(12) . 1_555 N
D2 D3 1.736(15) . 1_555 N
D2 N2 1.059(9) . 1_555 N
D2 O 1.979(14) . -2_455 N
D3 C 2.046(14) . 1_555 N
D3 D2 1.736(15) . 1_555 N
D3 N2 1.013(9) . 1_555 N
D3 O 1.979(13) . 102_644 N
N1 C 1.372(8) . 1_555 N
N1 D1 1.014(9) . 1_555 N
N1 N1 1.368(11) . 2_555 N
N2 C 1.302(7) . 1_555 N
N2 D2 1.059(9) . 1_555 N
N2 D3 1.013(9) . 1_555 N
O C 1.265(11) . 1_555 N
O D1 1.831(11) . -1_665 N
O D2 1.979(14) . -2_555 N
O D3 1.979(13) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 117.6(8) 1_555 . 1_555 N
N1 C O 117.3(9) 1_555 . 1_555 N
N2 C O 125.0(10) 1_555 . 1_555 N
C N1 D1 116.5(8) 1_555 . 1_555 N
C N1 N1 119.9(7) 1_555 . 2_555 N
D1 N1 N1 119.0(7) 1_555 . 2_555 N
C N2 D2 122.3(10) 1_555 . 1_555 N
C N2 D3 123.8(12) 1_555 . 1_555 N
D2 N2 D3 113.9(13) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_0TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        82.07 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#---------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Supplied and Calc. Volume s.u. Differ by ...          -2 Units
RESPONSE: Values output by GSAS which has full access to varince/covarience
 matrix for determination of s.u.

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#--------------------------------------------------------------------------
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PRL87942_45_1TNS_publ
_database_code_depnum_ccdc_archive 'CCDC 1935745'
loop_
_audit_author_name
_audit_author_address
'Craig L Bull'
;ISIS Neutron and Muon Source, STFC
United Kingdom
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
?
;
_chemical_name_common            Biurea
_chemical_melting_point          '531 K'
_chemical_formula_moiety         'C2 D6 N4 O2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C D3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         62.07
_chemical_compound_source        'Sigma Aldrich'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15



loop_
_symmetry_equiv_pos_as_xyz

'x,y,z '
'-x+1/2,y,-z '
'-x,-y,-z '
'x+1/2,-y,z '
'x+1/2,y+1/2,z+1/2 '
'-x,y+1/2,-z+1/2 '
'-x+1/2,-y+1/2,-z+1/2 '
'x,-y+1/2,z+1/2 '

_cell_length_a                   9.3332(8)
_cell_length_b                   4.6196(4)
_cell_length_c                   11.4456(9)
_cell_angle_alpha                90.0
_cell_angle_beta                 82.101(7)
_cell_angle_gamma                90.0
_cell_volume                     488.80(4)
_cell_formula_units_Z            8

_cell_measurement_temperature    295
_cell_measurement_pressure       0.1 #GPa

_cell_special_details            
;
Cell parameters included in refinement
;



_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_colour                  white
_chemical_absolute_configuration .

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS routines.
;

_pd_instr_location               
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      295
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom

_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12800
_pd_instr_dist_spec/detc         800
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_pd_proc_ls_background_function  'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr     
;
No requirement for preferred orientation correction
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       0.0547
_pd_proc_ls_prof_R_expected      ?
_refine_ls_goodness_of_fit_all   1.0075
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         0.1775

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_pd_proc_number_of_points        ?
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          0.04

_computing_data_collection       'Custom ISIS software'
_computing_cell_refinement       GSAS

_pd_proc_info_excluded_regions   
;

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

_refine_special_details          
;
;


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C 0.4007(14) 0.1930(26) -0.0996(10) 1.0 Uiso 0.022(4) 8
D D1 0.3729(9) 0.4994(27) 0.0308(8) 1.0 Uiso 0.0210(33) 8
D D2 0.2186(14) -0.009(4) -0.1412(9) 1.0 Uiso 0.027(4) 8
D D3 0.3789(18) -0.0983(30) -0.2293(12) 1.0 Uiso 0.054(5) 8
N N1 0.3213(8) 0.3296(16) -0.0067(8) 1.0 Uiso 0.0146(23) 8
N N2 0.3334(10) 0.0117(25) -0.1590(8) 1.0 Uiso 0.035(4) 8
O O 0.5372(14) 0.2368(30) -0.1152(10) 1.0 Uiso 0.021(4) 8


loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8.0
D 24.0
O 8.0
N 16.0



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C D1 2.047(15) . 1_555 N
C D2 2.051(17) . 1_555 N
C D3 2.034(19) . 1_555 N
C N1 1.364(11) . 1_555 N
C N2 1.294(11) . 1_555 N
C O 1.278(15) . 1_555 N
D1 C 2.047(15) . 1_555 N
D1 N1 1.043(11) . 1_555 N
D1 N1 2.029(12) . 2_555 N
D1 O 1.829(15) . -1_665 N
D2 C 2.051(17) . 1_555 N
D2 D3 1.735(21) . 1_555 N
D2 N2 1.067(11) . 1_555 N
D2 O 1.981(18) . -2_455 N
D3 C 2.034(19) . 1_555 N
D3 D2 1.735(21) . 1_555 N
D3 N2 0.996(13) . 1_555 N
D3 O 1.994(18) . 102_644 N
N1 C 1.364(11) . 1_555 N
N1 D1 1.043(11) . 1_555 N
N1 D1 2.029(12) . 2_555 N
N1 N1 1.319(14) . 2_555 N
N2 C 1.294(11) . 1_555 N
N2 D2 1.067(11) . 1_555 N
N2 D3 0.996(13) . 1_555 N
O C 1.278(15) . 1_555 N
O D1 1.829(15) . -1_665 N
O D2 1.981(18) . -2_555 N
O D3 1.994(18) . 102_654 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C N2 117.3(12) 1_555 . 1_555 N
N1 C O 117.3(12) 1_555 . 1_555 N
N2 C O 125.1(14) 1_555 . 1_555 N
C N1 D1 115.9(10) 1_555 . 1_555 N
C N1 N1 121.4(10) 1_555 . 2_555 N
D1 N1 N1 117.9(9) 1_555 . 2_555 N
C N2 D2 120.3(14) 1_555 . 1_555 N
C N2 D3 124.8(17) 1_555 . 1_555 N
D2 N2 D3 114.5(18) 1_555 . 1_555 N

_vrf_PLAT157_PRL87942_45_1TNS_publ 
;
PROBLEM: Non-standard Monoclinic Beta Angle less 90 Deg        82.10 Degree
RESPONSE: Non standard setting used so as to have beta angle closer to 90
 degree than standard setting provides
#---------------------------------------------------------------------------
Check-cif alerts

PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C1 D3 N2 O1
            Atom count from _chemical_formula_moiety:C2 D6 N4 O2
RESPONSE: Half of the biurea molecule is situated on a two fold axis site

PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check
RESPONSE: Half of the biurea molecule is situated on a two fold axis site 
and hence the difference in Z (Z'=2)

PROBLEM: The Supplied and Calc. Volume s.u. Differ by ...          3 Units
RESPONSE: Values output by GSAS which has full access to varince/covarience 
matrixfor determination of s.u.

PROBLEM: The Input Unitcell is NOT Standard/Reduced .....     Please Check 
RESPONSE: Non standard setting used so as to have beta angle closer to 90
#---------------------------------------------------------------------------
;
