# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2020

####################################################################### 
# 
# 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_Mg(BH4)2-NH3
_database_code_depnum_ccdc_archive 'CCDC 1919905'
loop_
_audit_author_name
_audit_author_address
'Jakob Grinderslev'
;Aarhus University
Denmark
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_GEOM001_Mg(BH4)2-NH3        
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure drawing programs will provide these values
;
_vrf_GEOM002_Mg(BH4)2-NH3        
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure drawing programs will provide these values
;
_vrf_GEOM003_Mg(BH4)2-NH3        
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure drawing programs will provide these values
;
_vrf_GEOM006_Mg(BH4)2-NH3        
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure drawing programs will provide these values
;
_vrf_GEOM007_Mg(BH4)2-NH3        
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure drawing programs will provide these values
;
_vrf_REFI015_Mg(BH4)2-NH3        
;
PROBLEM: _refine_ls_shift/su_max is missing
RESPONSE: Should not be reported for powder X-ray data
;
_vrf_CRYSC01_Mg(BH4)2-NH3        
;
PROBLEM: No recognised colour has been given for crystal colour.
RESPONSE: The powder is white
;
_vrf_PLAT041_Mg(BH4)2-NH3        
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: Calculated is multiplied by 2
;
_vrf_PLAT420_Mg(BH4)2-NH3        
;
PROBLEM: D-H Without Acceptor       N        --H31      .     Please Check
RESPONSE: There are no hydrogen bonds, only dihydrogen bonds
;
# Added during the CSD deposition process: Friday 31 May 2019 08:55 AM
# end Validation Reply Form


#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            Ammine_Magnesium_Borohydride
_chemical_formula_moiety         MgB2NH11
_chemical_formula_structural     Mg(NH3)(BH4)2
_chemical_formula_analytical     Mg(NH3)(BH4)2
_chemical_formula_iupac          Mg(NH3)(BH4)2
_chemical_formula_sum            MgB2NH11
_chemical_formula_weight         71.02
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00000 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.00400 0.00300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
d 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
mg 5.42040 2.82750 2.17350 79.26110 1.22690 0.38080 2.30730 7.19370 0.85840
0.04200 0.03600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2

_cell_length_a                   11.29376(13)
_cell_length_b                   7.62235(9)
_cell_length_c                   6.81817(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     586.943(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   
Synchrotron # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           Synchrotron
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        22502
_pd_meas_2theta_range_min        2.11200
_pd_meas_2theta_range_max        92.11600
_pd_meas_2theta_range_inc        0.003998

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        1.2177
_pd_proc_ls_prof_wR_factor       1.8406
_pd_proc_ls_prof_wR_expected     0.5270

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       13.0662
_pd_proc_ls_prof_cwR_factor      10.1878
_pd_proc_ls_prof_cwR_expected    2.9167

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            12.2002
_pd_proc_ls_prof_echi2           12.5177

#  Items related to LS refinement

_refine_ls_R_I_factor            5.4605
_refine_ls_number_reflns         1858
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   12.5

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.1117
_pd_proc_2theta_range_max        92.1157
_pd_proc_2theta_range_inc        0.003998
_pd_proc_wavelength              0.825873

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_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_type_symbol
B1 0.50000 0.50000 0.50000 0.04911 1.00000 Uiso B
H11 0.56403 0.41279 0.39145 0.06138 0.50000 Uiso H
H12 0.53049 0.65397 0.49965 0.06138 0.50000 Uiso H
H13 0.50477 0.44475 0.66684 0.06138 0.50000 Uiso H
H14 0.40029 0.48929 0.44337 0.06138 0.50000 Uiso H
B2 0.1908(3) 0.75000 0.5201(4) 0.04911 1.00000 Uiso B
H21 0.0907(3) 0.75000 0.5792(4) 0.06138 1.00000 Uiso H
H22 0.2078(3) 0.87959 0.4201(4) 0.06138 1.00000 Uiso H
H23 0.2594(3) 0.75000 0.6609(4) 0.06138 1.00000 Uiso H
N 0.6283(3) 0.25000 0.8916(4) 0.05602 1.00000 Uiso N
H31 0.5937(3) 0.36051 0.9422(4) 0.06138 1.00000 Uiso H
H32 0.7089(3) 0.25000 0.9486(4) 0.06138 1.00000 Uiso H
Mg 0.62096(18) 0.25000 0.5939(2) 0.05347 1.00000 Uiso Mg

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
