LMucko/crystallography-open-database huggingface dataset:
Report on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio Jr, Robert A.; Dzyabchenko, Alexander; van Eijck, Bouke P.; Elking, Dennis M.; van den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; de Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T.; Kendrick, John; de Klerk, Niek J. J.; Ko, Hsin-Yu; Kuleshova, Liudmila N.; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J. J.; Lund, Albert M.; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.; McCabe, Patrick; McMahon, David P.; Meekes, Hugo; Metz, Michael P.; Misquitta, Alston J.; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J.; Neumann, Marcus A.; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R.; Orendt, Anita M.; Pagola, Gabriel I.; Pantelides, Constantinos C.; Pickard, Chris J.; Podeszwa, Rafal; Price, Louise S.; Price, Sarah L.; Pulido, Angeles; Read, Murray G.; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P.; Singh, Pawanpreet; Sugden, Isaac J.; Szalewicz, Krzysztof; Taylor, Christopher R.; Tkatchenko, Alexandre; Tuckerman, Mark E.; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E.; de Wijs, Gilles A.; Yang, Jack; Zhu, Qiang; Groom, Colin R.; Acta Crystallographica Section B 72 (2016) 439–459; doi:10.1107/S2052520616007447

data_2107944
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 N4 S3'
_chemical_formula_sum            'C8 N4 S3'
_chemical_formula_weight         248.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.72910
_cell_length_b                   11.51680
_cell_length_c                   12.09150
_cell_volume                     937.063
_cod_data_source_file            XXII-2_Brandenburg_Grimme.cif
_cod_data_source_block           22_list2_bpandenburg_12_a58
_cod_struct_determination_method theoretical
_cod_database_code               2107944
Report on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio Jr, Robert A.; Dzyabchenko, Alexander; van Eijck, Bouke P.; Elking, Dennis M.; van den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; de Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T.; Kendrick, John; de Klerk, Niek J. J.; Ko, Hsin-Yu; Kuleshova, Liudmila N.; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J. J.; Lund, Albert M.; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.; McCabe, Patrick; McMahon, David P.; Meekes, Hugo; Metz, Michael P.; Misquitta, Alston J.; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J.; Neumann, Marcus A.; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R.; Orendt, Anita M.; Pagola, Gabriel I.; Pantelides, Constantinos C.; Pickard, Chris J.; Podeszwa, Rafal; Price, Louise S.; Price, Sarah L.; Pulido, Angeles; Read, Murray G.; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P.; Singh, Pawanpreet; Sugden, Isaac J.; Szalewicz, Krzysztof; Taylor, Christopher R.; Tkatchenko, Alexandre; Tuckerman, Mark E.; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E.; de Wijs, Gilles A.; Yang, Jack; Zhu, Qiang; Groom, Colin R.; Acta Crystallographica Section B 72 (2016) 439–459; doi:10.1107/S2052520616007447

data_2107949
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 N4 S3'
_chemical_formula_sum            'C8 N4 S3'
_chemical_formula_weight         248.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.81890
_cell_length_b                   10.05890
_cell_length_c                   13.43410
_cell_volume                     921.453
_cod_data_source_file            XXII-2_Brandenburg_Grimme.cif
_cod_data_source_block           22_list2_bpandenburg_17_a1393
_cod_struct_determination_method theoretical
_cod_database_code               2107949
A structurally flexible triazolate-based metal-organic framework featuring coordinatively unsaturated copper(i) sites.
Schmieder, P.; Denysenko, D.; Grzywa, M.; Magdysyuk, O.; Volkmer, D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13853–13862; doi:10.1039/c6dt02672a

data_7040115
_publ_section_title
;
 A structurally flexible triazolate-based metal-organic framework
 featuring coordinatively unsaturated copper(i) sites.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13853
_journal_page_last               13862
_journal_paper_doi               10.1039/c6dt02672a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H16 Cu2 N10, 4.96(CO)'
_chemical_formula_sum            'C26.96 H16 Cu2 N10 O4.96'
_chemical_formula_weight         687.09
_chemical_name_mineral           'CFA-8 * 5 CO'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.251(20)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.8557(59)
_cell_length_b                   18.8799(19)
_cell_length_c                   10.8522(24)
_cell_volume                     6312(2)
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  'Topas 4.2'
_computing_structure_solution    'Topas 4.2'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'X-ray synchrotron, powder diffraction '
_diffrn_radiation_wavelength     0.207
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_cod_data_source_file            c6dt02672a2.cif
_cod_data_source_block           CFA8
_cod_depositor_comments
'Adding full bibliography for 7040114--7040116.cif.'
_cod_original_cell_volume        6311.8(18)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H16 Cu2 N10 (CO)4.96'
_cod_database_code               7040115
First 14-Layer Twinned Hexagonal Perovskite Ba14Mn1.75Ta10.5O42: Atomic-Scale Imaging of Cation Ordering
Tao, Fengqiong; Genevois, Cécile; Lu, Fengqi; Kuang, Xiaojun; Porcher, Florence; Li, Liangju; Yang, Tao; Li, Wenbo; Zhou, Di; Allix, Mathieu; Chemistry of Materials 28 (2016) 4686–; doi:10.1021/acs.chemmater.6b01566

data_4002672
_publ_section_title
;
 First 14-Layer Twinned Hexagonal Perovskite Ba14Mn1.75Ta10.5O42:
 Atomic-Scale Imaging of Cation Ordering
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4686
_journal_paper_doi               10.1021/acs.chemmater.6b01566
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'Ba14 Mn1.75 O42 Ta10.5'
_chemical_formula_weight         4546.22
_chemical_name_mineral           perovskite
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.077820(19)
_cell_length_b                   10.077820(19)
_cell_length_c                   33.44271(9)
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    293
_cell_measurement_theta_max      120.85
_cell_measurement_theta_min      4.50
_cell_volume                     2941.476(11)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  3T2
_diffrn_radiation_wavelength     1.2250
_exptl_crystal_description       white
_cod_data_source_file            cm6b01566_si_002.cif
_cod_data_source_block           Ba42Mn5.25O126Ta31.5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2941.476(14)
_cod_original_sg_symbol_Hall     '-P 3 2"'
_cod_original_sg_symbol_H-M      P63cm
_cod_original_formula_sum        Ba14Mn1.75O42Ta10.5
_cod_database_code               4002672
First 14-Layer Twinned Hexagonal Perovskite Ba14Mn1.75Ta10.5O42: Atomic-Scale Imaging of Cation Ordering
Tao, Fengqiong; Genevois, Cécile; Lu, Fengqi; Kuang, Xiaojun; Porcher, Florence; Li, Liangju; Yang, Tao; Li, Wenbo; Zhou, Di; Allix, Mathieu; Chemistry of Materials 28 (2016) 4686–; doi:10.1021/acs.chemmater.6b01566

data_4002673
_publ_section_title
;
 First 14-Layer Twinned Hexagonal Perovskite Ba14Mn1.75Ta10.5O42:
 Atomic-Scale Imaging of Cation Ordering
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4686
_journal_paper_doi               10.1021/acs.chemmater.6b01566
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'Ba14 Mn1.75 O42 Ta10.5'
_chemical_formula_weight         4590.65
_chemical_name_mineral           perovskite
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.818857(7)
_cell_length_b                   5.818857(7)
_cell_length_c                   33.43938(9)
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    293
_cell_measurement_theta_max      120.85
_cell_measurement_theta_min      4.50
_cell_volume                     980.538(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measurement_device_type  3T2
_diffrn_radiation_wavelength     1.225
_exptl_crystal_description       rose
_cod_data_source_file            cm6b01566_si_002.cif
_cod_data_source_block           Ba14Mn1.75Ta10.5O42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        980.538(4)
_cod_original_sg_symbol_H-M      P63/mmc
_cod_original_formula_sum        Ba14Mn1.75O42Ta10.5
_cod_database_code               4002673
Superconductivity in CaBi2
Winiarski, M.J.; Wiendlocha, B.; Golab, S.; Kushwaha, S.K.; Wisniewski, P.; Kaczorowski, D.; Thompson, J.D.; Cava, R.J.; Klimczuk, T.; Physical Chemistry Chemical Physics 18 (2016) 21737–21745; doi:10.1039/C6CP02856J

data_7226121
_publ_section_title
;
 Superconductivity in CaBi2
;
_journal_coden_ASTM              PPCPFQ
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              21737
_journal_page_last               21745
_journal_paper_doi               10.1039/C6CP02856J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_structural     'Ca Bi2'
_chemical_formula_sum            'Bi2 Ca'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6970(5)
_cell_length_b                   17.069(2)
_cell_length_c                   4.6127(4)
_cell_volume                     369.81(7)
_refine_ls_R_factor_all          0.1057
_cod_data_source_file            CaBi2.cif
_cod_data_source_block           CaBi2
_cod_depositor_comments
'F_real and F_imag given instead of Calculated intensity.'
_cod_original_cell_volume        369.8
_cod_database_code               7226121
_cod_database_fobs_code          7226121
Effect of Transition Metal Substitution on the Structure and Properties of a Clathrate-Like Compound Eu7Cu44As23
Plokhikh, Igor; Charkin, Dmitri; Verchenko, Valeriy; Ignatyev, Ivan; Kazakov, Sergey; Sobolev, Alexey; Presniakov, Igor; Tsirlin, Alexander; Shevelkov, Andrei; Materials 9 (2016) 587–; doi:10.3390/ma9070587

data_1543848
_publ_section_title
;
 Effect of Transition Metal Substitution on the Structure and Properties
 of a Clathrate-Like Compound Eu7Cu44As23
;
_journal_issue                   7
_journal_name_full               Materials
_journal_page_first              587
_journal_paper_doi               10.3390/ma9070587
_journal_volume                  9
_journal_year                    2016
_chemical_formula_moiety         Eu7Cu36Co8As23
_chemical_formula_sum            'As23 Co4.779 Cu39.221 Eu7'
_chemical_formula_weight         5560.9
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.54206(16)
_cell_length_b                   16.54206(16)
_cell_length_c                   16.54206(16)
_cell_measurement_reflns_used    186
_cell_measurement_temperature    293
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2.5
_cell_volume                     4526.57(8)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Powder Xpert'
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Powder Xpert'
_exptl_absorpt_coefficient_mu    119.143
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.1599
_exptl_crystal_F_000             9862
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        109.971
_pd_meas_2theta_range_min        4.996
_pd_meas_number_of_points        8076
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        109.971
_pd_proc_2theta_range_min        4.996
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        0.0081
_pd_proc_ls_prof_wR_expected     0.0055
_pd_proc_ls_prof_wR_factor       0.0135
_refine_ls_goodness_of_fit_all   2.47
_refine_ls_number_constraints    0
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.0214
_refine_ls_shift/su_mean         0.0026
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0258
_refine_ls_wR_factor_gt          0.0257
_cod_data_source_file            7-44-23_Co8.cif
_cod_data_source_block           I
_cod_database_code               1543848
Microwave-assisted synthesis and characterization of new cathodic material for solid oxide fuel cells: La0.3Ca0.7Fe0.7Cr0.3O3−δ
Molero-Sánchez, Beatriz; Prado-Gonjal, Jesús; Ávila-Brande, David; Birss, Viola; Morán, Emilio; Ceramics International 41 (2015) 8411–; doi:10.1016/j.ceramint.2015.03.041

data_1543882
_publ_section_title
;
 Microwave-assisted synthesis and characterization of new cathodic
 material for solid oxide fuel cells: La0.3Ca0.7Fe0.7Cr0.3O3&#x2212;\d
;
_journal_issue                   7
_journal_name_full               'Ceramics International'
_journal_page_first              8411
_journal_paper_doi               10.1016/j.ceramint.2015.03.041
_journal_volume                  41
_journal_year                    2015
_chemical_formula_moiety         'Cr1.20 Fe2.80 La1.20 O12, 2.8(Ca'
_chemical_formula_sum            'Ca2.8 Cr1.2 Fe2.8 La1.2 O12'
_chemical_formula_weight         689.696
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   5.4615(13)
_cell_length_b                   7.7470(8)
_cell_length_c                   5.4620(11)
_cell_volume                     231.10(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_exptl_crystal_density_diffrn    4.956
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        119.98600
_pd_meas_2theta_range_min        5.01500
_pd_meas_number_of_points        6764
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        119.9042
_pd_proc_2theta_range_min        4.9332
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.7521
_pd_proc_ls_prof_wR_expected     1.9640
_pd_proc_ls_prof_wR_factor       2.4222
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     59
_refine_ls_number_reflns         204
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.1713
_cod_data_source_file            LCFC_atom.cif
_cod_data_source_block           LCFC
_cod_depositor_comments
;
 Changing the _atom_type_symbol and _atom_site_type_symbol data
 item values to match each other.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_formula_sum        'Ca2.80 Cr1.20 Fe2.80 La1.20 O12'
_cod_database_code               1543882
_crystal_density                 4.956
_dx,g                            'cm-3 4.956'
_z                               1
_pd_proc_ls_prof_chi2            1.5211
_pd_proc_ls_prof_echi2           1.5841
Racemic compound and conglomerate of anhydrous sibutramine hydrochloride: a rare case of relative stability
Rosa, F.; Négrier, P.; Espeau, P.; CrystEngComm 18 (2016) 6903–; doi:10.1039/C6CE01123C

data_7226226
_publ_section_title
;
 Racemic compound and conglomerate of anhydrous sibutramine hydrochloride:
 a rare case of relative stability
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6903
_journal_paper_doi               10.1039/C6CE01123C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C17 H27 Cl N, Cl'
_chemical_formula_sum            'C17 H27 Cl2 N'
_chemical_formula_weight         316.3
_chemical_name_systematic
'anhydrous sibutramine hydrochloride enantiomer'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2016-02-11
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2016-02-12 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.601(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.0282(19)
_cell_length_b                   9.0364(15)
_cell_length_c                   8.1578(11)
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      5.0
_cell_volume                     886.6(2)
_diffrn_ambient_temperature      295(1)
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  'curved quartz'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       'Powder Sample'
_exptl_crystal_recrystallization_method 'dehydration of the hydrated form'
_cod_data_source_file            c6ce01123c2.cif
_cod_data_source_block           SibutramineRietveld
_cod_depositor_comments          'Adding full bibliography for 7226226.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7226226