# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_RTRP
_database_code_depnum_ccdc_archive 'CCDC 1405820'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-12-13 downloaded from the CCDC.
;
_audit_creation_date             15-05-19
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'ST3023_0m in Fddd'
_chemical_name_systematic        catena-(tris(m4-Terephthalato)-di-scandium)
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   8.785(6)
_cell_length_b                   20.810(14)
_cell_length_c                   34.48(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6303(7)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d '
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+5/4
-x+3/4,y+1/2,-z+5/4
x+5/4,-y,z+5/4
-x+5/4,y,-z+5/4
x+5/4,-y+1/2,z+3/4
-x+5/4,y+1/2,-z+3/4
-x+1/4,-y+1/4,z
x+1/4,y+1/4,-z
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+3/4,-y+1/4,z+1/2
x+3/4,y+1/4,-z+1/2
-x+3/4,-y+3/4,z
x+3/4,y+3/4,-z
x,-y+1/4,-z+1/4
-x,y+1/4,z+1/4
x,-y+3/4,-z+3/4
-x,y+3/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+3/4,-z+1/4
-x+1/2,y+3/4,z+1/4

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sc 0.2519 0.3716 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.23 Fooo =   2352.00 Mu =      4.81 M =    145.57
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.23 FOOO =   2352.00 Mu =      4.81 M =    145.57

_chemical_formula_sum            'C12 H6 O6 Sc1'
_chemical_formula_moiety         'C12 H6 O6 Sc1'
_chemical_compound_source        ?
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    2214
_cell_measurement_theta_min      2
_cell_measurement_theta_max      21
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.481

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            5977
_reflns_number_total             831
_diffrn_reflns_av_R_equivalents  0.059
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 831 
# Theoretical number of reflections is about 1650 


_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         20.813
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        20.813
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              34

_oxford_diffrn_Wilson_B_factor   1.01
_oxford_diffrn_Wilson_scale      593.62

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.32
_refine_diff_density_max         0.35


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         823
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0449
_refine_ls_wR_factor_ref         0.0643
_refine_ls_goodness_of_fit_ref   0.9995
_refine_ls_shift/su_max          0.0008664
_refine_ls_shift/su_mean         0.0000407


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        823
_refine_ls_R_factor_all          0.0449
_refine_ls_wR_factor_all         0.0643

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                658
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_gt          0.0594

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept Unit Weights 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.63579(2) 0.0125 1.0000 Uani S T . . . .
O1 O 0.2413(3) 0.33339(12) 0.67955(6) 0.0310 1.0000 Uani . . . . . .
C1 C 0.1025(4) 0.31979(16) 0.68231(9) 0.0266 1.0000 Uani . . . . . .
O2 O 0.0045(3) 0.33425(13) 0.65734(6) 0.0408 1.0000 Uani . . . . . .
C2 C 0.0494(4) 0.28366(17) 0.71756(9) 0.0284 1.0000 Uani . . . . . .
C3 C 0.1520(4) 0.26415(19) 0.74520(10) 0.0462 1.0000 Uani . . . . . .
C4 C 0.1029(4) 0.2310(2) 0.77766(10) 0.0474 1.0000 Uani . . . . . .
O3 O 0.2452(3) 0.45827(10) 0.63537(7) 0.0364 1.0000 Uani . . . . . .
C5 C 0.1250 0.4862(2) 0.6250 0.0274 1.0000 Uani S T . . . .
C6 C 0.1250 0.5586(2) 0.6250 0.0302 1.0000 Uani S T . . . .
C7 C 0.2600(4) 0.59161(15) 0.62533(14) 0.0468 1.0000 Uani . . . . . .
H31 H 0.2570 0.2734 0.7421 0.0613 1.0000 Uiso R . . . . .
H41 H 0.1743 0.2179 0.7967 0.0608 1.0000 Uiso R . . . . .
H71 H 0.3539 0.5691 0.6266 0.0704 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0131(4) 0.0119(4) 0.0124(5) 0.0000 0.0000 -0.0002(4)
O1 0.0199(15) 0.0492(16) 0.0239(13) 0.0179(11) 0.0015(11) -0.0071(12)
C1 0.024(2) 0.033(2) 0.023(2) 0.0132(16) 0.0006(18) -0.0033(17)
O2 0.0218(14) 0.0715(19) 0.0290(13) 0.0348(14) -0.0053(13) -0.0003(13)
C2 0.0196(19) 0.044(2) 0.0217(19) 0.0189(17) 0.0000(17) -0.0034(18)
C3 0.016(2) 0.083(3) 0.040(2) 0.036(2) -0.005(2) -0.010(2)
C4 0.020(2) 0.089(3) 0.034(2) 0.039(2) -0.0063(18) -0.007(2)
O3 0.0245(13) 0.0147(11) 0.0700(19) -0.0024(12) -0.0077(13) 0.0051(11)
C5 0.023(3) 0.014(2) 0.045(3) 0.0000 0.004(3) 0.0000
C6 0.023(3) 0.013(3) 0.055(3) 0.0000 -0.002(3) 0.0000
C7 0.0147(18) 0.0151(15) 0.110(3) -0.006(2) -0.001(2) 0.0023(15)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.044996(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 23_555 2.099(2) yes
Sc1 . O3 23_555 2.075(2) yes
Sc1 . O2 31_556 2.056(2) yes
Sc1 . O2 14_455 2.056(2) yes
Sc1 . O1 . 2.099(2) yes
Sc1 . O3 . 2.075(2) yes
O1 . C1 . 1.255(4) yes
C1 . O2 . 1.254(4) yes
C1 . C2 . 1.504(4) yes
C2 . C4 4_556 1.382(5) yes
C2 . C3 . 1.373(5) yes
C3 . C4 . 1.384(5) yes
C3 . H31 . 0.949 no
C4 . H41 . 0.949 no
O3 . C5 . 1.257(3) yes
C5 . C6 . 1.506(6) yes
C6 . C7 14_455 1.371(4) yes
C6 . C7 . 1.371(4) yes
C7 . C7 25_566 1.390(6) yes
C7 . H71 . 0.949 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 23_555 Sc1 . O3 23_555 92.40(11) yes
O1 23_555 Sc1 . O2 31_556 92.30(10) yes
O3 23_555 Sc1 . O2 31_556 92.02(10) yes
O1 23_555 Sc1 . O2 14_455 179.57(9) yes
O3 23_555 Sc1 . O2 14_455 87.40(10) yes
O2 31_556 Sc1 . O2 14_455 87.32(15) yes
O1 23_555 Sc1 . O1 . 88.07(14) yes
O3 23_555 Sc1 . O1 . 88.17(9) yes
O2 31_556 Sc1 . O1 . 179.57(9) yes
O2 14_455 Sc1 . O1 . 92.30(10) yes
O1 23_555 Sc1 . O3 . 88.17(11) yes
O3 23_555 Sc1 . O3 . 179.21(14) yes
O2 31_556 Sc1 . O3 . 87.40(11) yes
O2 14_455 Sc1 . O3 . 92.02(11) yes
O1 . Sc1 . O3 . 92.40(11) yes
Sc1 . O1 . C1 . 133.7(2) yes
O1 . C1 . O2 . 124.1(3) yes
O1 . C1 . C2 . 118.4(3) yes
O2 . C1 . C2 . 117.5(3) yes
Sc1 14_455 O2 . C1 . 167.3(2) yes
C1 . C2 . C4 4_556 120.5(3) yes
C1 . C2 . C3 . 120.3(3) yes
C4 4_556 C2 . C3 . 119.2(3) yes
C2 . C3 . C4 . 120.3(3) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C2 4_556 120.5(3) yes
C3 . C4 . H41 . 119.9 no
C2 4_556 C4 . H41 . 119.6 no
Sc1 . O3 . C5 . 148.2(2) yes
O3 . C5 . O3 14_455 124.9(4) yes
O3 . C5 . C6 . 117.6(2) yes
O3 14_455 C5 . C6 . 117.6(2) yes
C5 . C6 . C7 14_455 120.09(19) yes
C5 . C6 . C7 . 120.09(19) yes
C7 14_455 C6 . C7 . 119.8(4) yes
C7 25_566 C7 . C6 . 120.07(19) yes
C7 25_566 C7 . H71 . 119.6 no
C6 . C7 . H71 . 120.3 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 19/05/15 at 10:19:50
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 19/05/15 at 10:19:50
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_chemical_name_common            Sc2BDC3
####################################################################### 
# 
# 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_FC77fiber
_database_code_depnum_ccdc_archive 'CCDC 1405821'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-12-13 downloaded from the CCDC.
;
_audit_creation_date             15-05-07
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'ST2122_Mo in Fddd'
_chemical_name_systematic        catena-(tris(m4-Terephthalato)-di-scandium)
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   8.798(2)
_cell_length_b                   20.865(4)
_cell_length_c                   34.551(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6342(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d '
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sc 0.2519 0.3716 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16

# Given Formula = C13.75 H6.88 O6.88 Sc0.69 
# Dc =      1.31 Fooo =   2352.00 Mu =      3.68 M =    156.49
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.22 FOOO =   2352.00 Mu =      4.79 M =    145.57

_chemical_formula_sum            'C12 H6 O6 Sc1'
_chemical_formula_moiety         'C12 H6 O6 Sc1'
_chemical_compound_source        ?
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    201
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.479

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            1914
_reflns_number_total             771
_diffrn_reflns_av_R_equivalents  0.109
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 771 
# Theoretical number of reflections is about 1662 


_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         20.823
_diffrn_measured_fraction_theta_max 0.922

_diffrn_reflns_theta_full        17.699
_diffrn_measured_fraction_theta_full 0.935


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              33

_oxford_diffrn_Wilson_B_factor   1.04
_oxford_diffrn_Wilson_scale      18.36

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.67
_refine_diff_density_max         0.76


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         765
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0805
_refine_ls_wR_factor_ref         0.1114
_refine_ls_goodness_of_fit_ref   0.9315
_refine_ls_shift/su_max          0.0007896
_refine_ls_shift/su_mean         0.0000501


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        765
_refine_ls_R_factor_all          0.0805
_refine_ls_wR_factor_all         0.1114

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                540
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.0959

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.63563(4) 0.0137 1.0000 Uani S T . . . .
O1 O 0.2413(5) 0.3335(2) 0.67950(10) 0.0316 1.0000 Uani . . . . . .
C1 C 0.1052(8) 0.3198(3) 0.68212(15) 0.0273 1.0000 Uani . . . . . .
O2 O 0.0051(5) 0.3344(2) 0.65761(11) 0.0417 1.0000 Uani . . . . . .
C2 C 0.0496(7) 0.2834(3) 0.71732(15) 0.0302 1.0000 Uani . . . . . .
C3 C 0.1532(8) 0.2641(4) 0.74503(17) 0.0509 1.0000 Uani . . . . . .
C4 C 0.1024(8) 0.2307(3) 0.77787(16) 0.0519 1.0000 Uani . . . . . .
O3 O 0.2453(5) 0.45802(19) 0.63514(12) 0.0374 1.0000 Uani . . . . . .
C5 C 0.1250 0.4859(4) 0.6250 0.0290 1.0000 Uani S T . . . .
C6 C 0.1250 0.5571(4) 0.6250 0.0317 1.0000 Uani S T . . . .
C7 C 0.2604(9) 0.5922(3) 0.6253(2) 0.0594 1.0000 Uani . . . . . .
H31 H 0.2575 0.2733 0.7420 0.0607 1.0000 Uiso . . . . . .
H41 H 0.1738 0.2176 0.7969 0.0605 1.0000 Uiso . . . . . .
H71 H 0.3538 0.5693 0.6260 0.0701 1.0000 Uiso . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0120(11) 0.0138(9) 0.0153(8) 0.0000 0.0000 -0.0007(8)
O1 0.014(4) 0.054(3) 0.026(2) 0.0175(19) -0.001(2) -0.010(2)
C1 0.020(6) 0.040(4) 0.023(4) 0.017(3) -0.005(3) -0.003(4)
O2 0.015(3) 0.080(4) 0.030(2) 0.035(2) -0.002(2) -0.002(2)
C2 0.011(5) 0.048(5) 0.031(4) 0.026(3) -0.001(3) -0.008(3)
C3 0.009(5) 0.097(6) 0.047(4) 0.047(4) -0.005(4) -0.018(4)
C4 0.020(6) 0.097(6) 0.039(4) 0.046(4) -0.013(3) -0.007(4)
O3 0.023(3) 0.016(3) 0.074(3) -0.002(2) -0.006(2) 0.007(2)
C5 0.018(7) 0.032(6) 0.037(5) 0.0000 0.008(5) 0.0000
C6 0.017(8) 0.022(6) 0.056(6) 0.0000 -0.006(4) 0.0000
C7 0.019(6) 0.016(3) 0.144(7) -0.004(5) -0.002(5) 0.002(3)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2443(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.105(4) yes
Sc1 . O3 29_554 2.074(4) yes
Sc1 . O2 18_556 2.064(4) yes
Sc1 . O2 16_556 2.064(4) yes
Sc1 . O1 . 2.105(4) yes
Sc1 . O3 . 2.074(4) yes
O1 . C1 . 1.234(7) yes
C1 . O2 . 1.259(7) yes
C1 . C2 . 1.515(7) yes
C2 . C4 4_556 1.379(9) yes
C2 . C3 . 1.383(8) yes
C3 . C4 . 1.404(7) yes
C3 . H31 . 0.943 no
C4 . H41 . 0.949 no
O3 . C5 . 1.258(5) yes
C5 . C6 . 1.485(11) yes
C6 . C7 18_556 1.398(8) yes
C6 . C7 . 1.398(8) yes
C7 . C7 10_566 1.369(12) yes
C7 . H71 . 0.951 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.39(17) yes
O1 29_554 Sc1 . O2 18_556 179.66(18) yes
O3 29_554 Sc1 . O2 18_556 87.50(17) yes
O1 29_554 Sc1 . O2 16_556 92.46(16) yes
O3 29_554 Sc1 . O2 16_556 91.82(18) yes
O2 18_556 Sc1 . O2 16_556 87.2(2) yes
O1 29_554 Sc1 . O1 . 87.9(2) yes
O3 29_554 Sc1 . O1 . 88.29(16) yes
O2 18_556 Sc1 . O1 . 92.46(16) yes
O2 16_556 Sc1 . O1 . 179.66(18) yes
O1 29_554 Sc1 . O3 . 88.29(16) yes
O3 29_554 Sc1 . O3 . 179.1(2) yes
O2 18_556 Sc1 . O3 . 91.82(18) yes
O2 16_556 Sc1 . O3 . 87.50(17) yes
O1 . Sc1 . O3 . 92.39(17) yes
Sc1 . O1 . C1 . 133.7(4) yes
O1 . C1 . O2 . 124.9(5) yes
O1 . C1 . C2 . 119.3(5) yes
O2 . C1 . C2 . 115.8(6) yes
Sc1 16_456 O2 . C1 . 166.9(4) yes
C1 . C2 . C4 4_556 121.1(5) yes
C1 . C2 . C3 . 119.3(6) yes
C4 4_556 C2 . C3 . 119.6(5) yes
C2 . C3 . C4 . 119.6(6) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C2 4_556 120.8(6) yes
C3 . C4 . H41 . 119.4 no
C2 4_556 C4 . H41 . 119.8 no
Sc1 . O3 . C5 . 148.4(5) yes
O3 . C5 . O3 18_556 124.9(8) yes
O3 . C5 . C6 . 117.5(4) yes
O3 18_556 C5 . C6 . 117.5(4) yes
C5 . C6 . C7 18_556 121.6(4) yes
C5 . C6 . C7 . 121.6(4) yes
C7 18_556 C6 . C7 . 116.8(9) yes
C6 . C7 . C7 10_566 121.6(4) yes
C6 . C7 . H71 . 118.2 no
C7 10_566 C7 . H71 . 120.2 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 07/05/15 at 12:59:05
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 07/05/15 at 12:59:05
#
#LIST     16                                                                    
NO 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 4 4 x .
0 10 10 x .
_chemical_name_common            Sc2BDC3
####################################################################### 
# 
# 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_HPdata
_database_code_depnum_ccdc_archive 'CCDC 1405822'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-12-13 downloaded from the CCDC.
;
_audit_creation_date             15-05-07
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'ST2111_0m in C2/c'
_chemical_formula_moiety         'C12 H6 O6 Sc1. 0.56(CO2)'

_chemical_formula_sum            'C12.56 H6 O7.125 Sc1'

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         170000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.339 0.038 0.110 1055 99 ' '
_platon_squeeze_details          
;
The solvent region was treated by the van der Sluis and Spek method, accounting
for 99 e/cell. This corresponds to 4.5 molecules of carbon dioxide per unit cell
and F(000), M, mu, D and the formulae have been calculated on this assumption.
;

#end of refcif 
_cell_length_a                   8.7007(13)
_cell_length_b                   34.271(3)
_cell_length_c                   11.0753(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.047(9)
_cell_angle_gamma                90
_cell_volume                     3082.1(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_int_tables_number      15

_chemical_absolute_configuration .
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sc 0.2519 0.3716 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8
_chemical_formula_weight         315.85


_cell_measurement_reflns_used    1348
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.492

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4125
_reflns_number_total             972
_diffrn_reflns_av_R_equivalents  0.093
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 972 
# Theoretical number of reflections is about 4145 


_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         22.722
_diffrn_measured_fraction_theta_max 0.466

_diffrn_reflns_theta_full        17.041
_diffrn_measured_fraction_theta_full 0.517


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_reflns_limit_h_min              -7
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              35
_reflns_limit_l_min              0
_reflns_limit_l_max              11

_oxford_diffrn_Wilson_B_factor   0.44
_oxford_diffrn_Wilson_scale      54.14

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.76
_refine_diff_density_max         0.89


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         906
_refine_ls_number_restraints     84
_refine_ls_number_parameters     83
_oxford_refine_ls_R_factor_ref   0.1632
_refine_ls_wR_factor_ref         0.3286
_refine_ls_goodness_of_fit_ref   0.9725
_refine_ls_shift/su_max          0.0001928
_refine_ls_shift/su_mean         0.0000161


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        906
_refine_ls_R_factor_all          0.1632
_refine_ls_wR_factor_all         0.3286

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                584
_refine_ls_R_factor_gt           0.1213
_refine_ls_wR_factor_gt          0.2927


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.17P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 1.0000 0.63397(12) 0.7500 0.0172 1.0000 Uani S T . . . .
Sc2 Sc 0.5000 0.61294(12) 0.7500 0.0214 1.0000 Uani S T . . . .
O1 O 0.7995(13) 0.6340(4) 0.5743(11) 0.043(2) 1.0000 Uiso D U . . . .
O2 O 0.5696(14) 0.6125(4) 0.5883(10) 0.043(2) 1.0000 Uiso D U . . . .
O3 O 1.1046(14) 0.5905(3) 0.6744(13) 0.049(2) 1.0000 Uiso D U . . . .
O4 O 1.3326(14) 0.5688(4) 0.6561(12) 0.048(2) 1.0000 Uiso D U . . . .
O5 O 1.1085(15) 0.6782(4) 0.6746(12) 0.053(3) 1.0000 Uiso D U . . . .
O6 O 1.3401(15) 0.6575(4) 0.6633(13) 0.055(3) 1.0000 Uiso D U . . . .
C1 C 0.6538(14) 0.6231(6) 0.5247(8) 0.042(2) 1.0000 Uiso D U . . . .
C2 C 0.5752(12) 0.6222(6) 0.3825(7) 0.042(2) 1.0000 Uiso D U . . . .
C3 C 0.6672(11) 0.6219(6) 0.3071(10) 0.042(3) 1.0000 Uiso D U . . . .
C4 C 0.4070(12) 0.6219(6) 0.3245(9) 0.042(2) 1.0000 Uiso D U . . . .
C5 C 1.1844(14) 0.5654(4) 0.6421(18) 0.049(2) 1.0000 Uiso D U . . . .
C6 C 1.0900(13) 0.5313(4) 0.5691(17) 0.049(2) 1.0000 Uiso D U . . . .
C7 C 0.9244(14) 0.5274(4) 0.5478(18) 0.050(3) 1.0000 Uiso D U . . . .
C8 C 1.1625(12) 0.5044(4) 0.5160(18) 0.050(3) 1.0000 Uiso D U . . . .
C9 C 1.2210(17) 0.6806(4) 0.6328(17) 0.054(3) 1.0000 Uiso D U . . . .
C10 C 1.2382(16) 0.7172(3) 0.5667(17) 0.055(3) 1.0000 Uiso D U . . . .
C11 C 1.1155(15) 0.7445(4) 0.5346(18) 0.056(3) 1.0000 Uiso D U . . . .
C12 C 1.3712(16) 0.7225(4) 0.5324(18) 0.056(3) 1.0000 Uiso D U . . . .
H31 H 0.7837 0.6218 0.3448 0.0504 1.0000 Uiso . . . . . .
H41 H 0.3414 0.6219 0.3770 0.0508 1.0000 Uiso . . . . . .
H71 H 0.8702 0.5467 0.5793 0.0599 1.0000 Uiso . . . . . .
H81 H 1.2724 0.5087 0.5202 0.0597 1.0000 Uiso . . . . . .
H111 H 1.0216 0.7406 0.5577 0.0678 1.0000 Uiso . . . . . .
H121 H 1.4554 0.7034 0.5545 0.0681 1.0000 Uiso . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.020(3) 0.014(3) 0.016(2) 0.0000 0.005(2) 0.0000
Sc2 0.023(4) 0.010(3) 0.023(3) 0.0000 -0.002(2) 0.0000

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2279(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O5 5_756 2.110(13) yes
Sc1 . O1 5_756 2.095(10) yes
Sc1 . O3 5_756 2.072(12) yes
Sc1 . O1 . 2.095(10) yes
Sc1 . O3 . 2.072(12) yes
Sc1 . O5 . 2.110(13) yes
Sc2 . O4 5_756 2.098(11) yes
Sc2 . O4 1_455 2.098(11) yes
Sc2 . O2 5_656 2.086(12) yes
Sc2 . O6 1_455 2.057(11) yes
Sc2 . O6 5_756 2.057(11) yes
Sc2 . O2 . 2.086(12) yes
O1 . C1 . 1.245(8) yes
O2 . C1 . 1.240(9) yes
O3 . C5 . 1.238(9) yes
O4 . C5 . 1.248(8) yes
O5 . C9 . 1.226(9) yes
O6 . C9 . 1.251(8) yes
C1 . C2 . 1.474(8) yes
C2 . C3 . 1.348(9) yes
C2 . C4 . 1.371(9) yes
C3 . C4 5_655 1.365(9) yes
C3 . H31 . 0.948 no
C4 . H41 . 0.950 no
C5 . C6 . 1.489(8) yes
C6 . C7 . 1.380(9) yes
C6 . C8 . 1.363(9) yes
C7 . C8 2_766 1.369(9) yes
C7 . H71 . 0.949 no
C8 . H81 . 0.952 no
C9 . C10 . 1.485(8) yes
C10 . C11 . 1.367(9) yes
C10 . C12 . 1.353(9) yes
C11 . C12 4_766 1.382(9) yes
C11 . H111 . 0.949 no
C12 . H121 . 0.945 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 5_756 Sc1 . O1 5_756 88.5(5) yes
O5 5_756 Sc1 . O3 5_756 91.9(6) yes
O1 5_756 Sc1 . O3 5_756 88.0(5) yes
O5 5_756 Sc1 . O1 . 91.4(5) yes
O1 5_756 Sc1 . O1 . 179.9(7) yes
O3 5_756 Sc1 . O1 . 92.1(5) yes
O5 5_756 Sc1 . O3 . 179.5(4) yes
O1 5_756 Sc1 . O3 . 92.1(5) yes
O3 5_756 Sc1 . O3 . 88.1(8) yes
O1 . Sc1 . O3 . 88.0(5) yes
O5 5_756 Sc1 . O5 . 88.2(8) yes
O1 5_756 Sc1 . O5 . 91.4(5) yes
O3 5_756 Sc1 . O5 . 179.5(4) yes
O1 . Sc1 . O5 . 88.5(5) yes
O3 . Sc1 . O5 . 91.9(6) yes
O4 5_756 Sc2 . O4 1_455 87.8(7) yes
O4 5_756 Sc2 . O2 5_656 86.1(5) yes
O4 1_455 Sc2 . O2 5_656 93.2(5) yes
O4 5_756 Sc2 . O6 1_455 178.0(5) yes
O4 1_455 Sc2 . O6 1_455 94.0(5) yes
O2 5_656 Sc2 . O6 1_455 92.9(5) yes
O4 5_756 Sc2 . O6 5_756 94.0(5) yes
O4 1_455 Sc2 . O6 5_756 178.0(5) yes
O2 5_656 Sc2 . O6 5_756 87.8(5) yes
O6 1_455 Sc2 . O6 5_756 84.1(8) yes
O4 5_756 Sc2 . O2 . 93.2(5) yes
O4 1_455 Sc2 . O2 . 86.1(5) yes
O2 5_656 Sc2 . O2 . 179.1(7) yes
O6 1_455 Sc2 . O2 . 87.8(5) yes
O6 5_756 Sc2 . O2 . 92.9(5) yes
Sc1 . O1 . C1 . 141.8(8) yes
Sc2 . O2 . C1 . 153.9(9) yes
Sc1 . O3 . C5 . 172.2(10) yes
Sc2 1_655 O4 . C5 . 129.2(7) yes
Sc1 . O5 . C9 . 136.8(8) yes
Sc2 1_655 O6 . C9 . 162.2(9) yes
O1 . C1 . O2 . 123.6(7) yes
O1 . C1 . C2 . 119.1(6) yes
O2 . C1 . C2 . 117.3(6) yes
C1 . C2 . C3 . 120.7(6) yes
C1 . C2 . C4 . 120.6(6) yes
C3 . C2 . C4 . 118.7(6) yes
C4 5_655 C3 . C2 . 120.2(7) yes
C4 5_655 C3 . H31 . 119.4 no
C2 . C3 . H31 . 120.4 no
C2 . C4 . C3 5_655 121.1(7) yes
C2 . C4 . H41 . 119.2 no
C3 5_655 C4 . H41 . 119.8 no
O4 . C5 . O3 . 124.0(7) yes
O4 . C5 . C6 . 119.1(6) yes
O3 . C5 . C6 . 116.5(6) yes
C5 . C6 . C7 . 120.5(6) yes
C5 . C6 . C8 . 120.9(6) yes
C7 . C6 . C8 . 118.5(6) yes
C6 . C7 . C8 2_766 121.0(7) yes
C6 . C7 . H71 . 119.7 no
C8 2_766 C7 . H71 . 119.2 no
C7 2_766 C8 . C6 . 120.3(7) yes
C7 2_766 C8 . H81 . 120.4 no
C6 . C8 . H81 . 119.2 no
O6 . C9 . O5 . 123.5(7) yes
O6 . C9 . C10 . 116.5(7) yes
O5 . C9 . C10 . 118.6(7) yes
C9 . C10 . C11 . 119.8(7) yes
C9 . C10 . C12 . 119.9(6) yes
C11 . C10 . C12 . 120.1(6) yes
C12 4_766 C11 . C10 . 119.5(7) yes
C12 4_766 C11 . H111 . 120.3 no
C10 . C11 . H111 . 120.2 no
C11 4_766 C12 . C10 . 120.4(7) yes
C11 4_766 C12 . H121 . 119.9 no
C10 . C12 . H121 . 119.7 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 07/05/15 at 11:56:55
#
#LIST     12                                                                    
BLOCK SCALE X'S 
CONT SC(1, U'S) 
CONT SC(2, U'S) 
CONT O(1, U[ISO]) UNTIL C(12) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 07/05/15 at 11:56:55
#
#LIST     16                                                                    
DIST   1.245,.01= O(1) TO C(1) 
DIST   1.236,.01= O(2) TO C(1) 
DIST   1.233,.01= O(3) TO C(5) 
DIST   1.242,.01= O(4) TO C(5) 
DIST   1.226,.01= O(5) TO C(9) 
DIST   1.252,.01= O(6) TO C(9) 
DIST   1.473,.01= C(1) TO C(2) 
DIST   1.347,.01= C(2) TO C(3) 
DIST   1.376,.01= C(2) TO C(4) 
DIST   1.363,.01= C(3) TO C(4,2,1,1) 
DIST   1.485,.01= C(5) TO C(6) 
DIST   1.376,.01= C(6) TO C(7) 
DIST   1.360,.01= C(6) TO C(8) 
DIST   1.363,.01= C(7) TO C(8,-1,1,2,1,1) 
DIST   1.481,.01= C(9) TO C(10) 
DIST   1.369,.01= C(10) TO C(11) 
DIST   1.350,.01= C(10) TO C(12) 
DIST   1.378,.01= C(11) TO C(12,-1,2,2,1,1) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 119,1= C(2) TO C(1) TO O(1) 
ANGL 117,1= C(2) TO C(1) TO O(2) 
ANGL 120,1= C(3) TO C(2) TO C(1) 
ANGL 121,1= C(4) TO C(2) TO C(1) 
ANGL 119,1= C(4) TO C(2) TO C(3) 
ANGL 120,1= C(4,2,1,1) TO C(3) TO C(2) 
ANGL 121,1= C(3,2,1,1) TO C(4) TO C(2) 
ANGL 124,1= O(4) TO C(5) TO O(3) 
ANGL 117,1= C(6) TO C(5) TO O(3) 
ANGL 119,1= C(6) TO C(5) TO O(4) 
ANGL 121,1= C(7) TO C(6) TO C(5) 
ANGL 121,1= C(8) TO C(6) TO C(5) 
ANGL 119,1= C(8) TO C(6) TO C(7) 
ANGL 121,1= C(8,-1,1,2,1,1) TO C(7) TO C(6) 
ANGL 121,1= C(7,-1,1,2,1,1) TO C(8) TO C(6) 
ANGL 124,1= O(6) TO C(9) TO O(5) 
ANGL 118,1= C(10) TO C(9) TO O(5) 
ANGL 117,1= C(10) TO C(9) TO O(6) 
ANGL 120,1= C(11) TO C(10) TO C(9) 
ANGL 120,1= C(12) TO C(10) TO C(9) 
ANGL 121,1= C(12) TO C(10) TO C(11) 
ANGL 120,1= C(12,-1,2,2,1,1) TO C(11) TO C(10) 
ANGL 120,1= C(11,-1,2,2,1,1) TO C(12) TO C(10) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = O(1) TO C(1) 
VIBR .0, 0.00200 = O(2) TO C(1) 
VIBR .0, 0.00200 = O(3) TO C(5) 
VIBR .0, 0.00200 = O(4) TO C(5) 
VIBR .0, 0.00200 = O(5) TO C(9) 
VIBR .0, 0.00200 = O(6) TO C(9) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00500 = C(2) TO O(1) 
VIBR .0, 0.00500 = C(2) TO O(2) 
VIBR .0, 0.00200 = C(2) TO C(3) 
VIBR .0, 0.00200 = C(2) TO C(4) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(4) TO C(1) 
VIBR .0, 0.00500 = C(4) TO C(3) 
VIBR .0, 0.00200 = C(3) TO C(4,2,1,1) 
VIBR .0, 0.00500 = C(2) TO C(4,2,1,1) 
VIBR .0, 0.00500 = C(3,2,1,1) TO C(2) 
VIBR .0, 0.00200 = C(5) TO C(6) 
VIBR .0, 0.00500 = O(3) TO O(4) 
VIBR .0, 0.00500 = C(6) TO O(4) 
VIBR .0, 0.00500 = C(6) TO O(3) 
VIBR .0, 0.00200 = C(6) TO C(7) 
VIBR .0, 0.00200 = C(6) TO C(8) 
VIBR .0, 0.00500 = C(7) TO C(5) 
VIBR .0, 0.00500 = C(8) TO C(5) 
VIBR .0, 0.00500 = C(8) TO C(7) 
VIBR .0, 0.00200 = C(7) TO C(8,-1,1,2,1,1) 
VIBR .0, 0.00500 = C(8,-1,1,2,1,1) TO C(6) 
VIBR .0, 0.00500 = C(6) TO C(7,-1,1,2,1,1) 
VIBR .0, 0.00200 = C(9) TO C(10) 
VIBR .0, 0.00500 = O(5) TO O(6) 
VIBR .0, 0.00500 = C(10) TO O(6) 
VIBR .0, 0.00500 = C(10) TO O(5) 
VIBR .0, 0.00200 = C(10) TO C(11) 
VIBR .0, 0.00200 = C(10) TO C(12) 
VIBR .0, 0.00500 = C(11) TO C(9) 
VIBR .0, 0.00500 = C(12) TO C(9) 
VIBR .0, 0.00500 = C(12) TO C(11) 
VIBR .0, 0.00200 = C(11) TO C(12,-1,2,2,1,1) 
VIBR .0, 0.00500 = C(10) TO C(12,-1,2,2,1,1) 
VIBR .0, 0.00500 = C(10) TO C(11,-1,2,2,1,1) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 24 3 x .
0 2 2 x .
3 33 2 x .
0 8 2 x .
-1 3 2 x .
-3 13 2 x .
-1 13 2 x .
1 11 4 x .
7 13 0 x .
1 9 4 x .
-1 5 2 x .
-3 17 1 x .
-2 32 1 x .
-2 16 6 x .
-1 1 9 x .
-5 21 1 x .
2 18 6 x .
-4 24 4 x .
1 3 6 x .
0 0 4 x .
-1 23 1 x .
2 20 4 x .
0 8 0 x .
3 23 5 x .
4 16 3 x .
-3 35 1 x .
3 35 0 x .
-6 18 6 x .
1 11 0 x .
3 25 6 x .
0 8 1 x .
-1 17 7 x .
-1 21 3 x .
-2 4 8 x .
0 0 10 x .
0 2 11 x .
0 14 7 x .
4 2 5 x .
-2 4 6 x .
-2 8 8 x .
3 23 6 x .
-6 18 4 x .
-3 9 9 x .
-5 17 4 x .
3 31 2 x .
-7 23 6 x .
1 7 0 x .
-1 15 3 x .
0 0 6 x .
0 10 0 x .
1 15 2 x .
2 24 4 x .
1 19 1 x .
2 26 2 x .
-3 15 5 x .
-5 19 5 x .
0 2 7 x .

_chemical_name_systematic        catena-(tris(m4-Terephthalato)-di-scandium)
_chemical_name_common            Sc2BDC3
