LMucko/crystallography-open-database huggingface dataset:
Dissolution and pharmacokinetic properties of two paliperidone cocrystals with 4-hydroxybenzoic and 4-aminobenzoic acid
Zhang, Tingting; Yang, Yan; Zhao, Xiaojun; Jia, Jiangtao; Su, Hongmin; He, Hongming; Gu, Jingkai; Zhu, Guangshan; CrystEngComm 16 (2014) 7667–; doi:10.1039/C4CE00784K

data_7217557
_publ_section_title
;
 Dissolution and pharmacokinetic properties of two paliperidone cocrystals
 with 4-hydroxybenzoic and 4-aminobenzoic acid
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7667
_journal_paper_doi               10.1039/C4CE00784K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C30 H32 F N4 O6'
_chemical_formula_weight         563.600
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             12-07-02
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             12-07-02
_cell_angle_alpha                61.420(1)
_cell_angle_beta                 66.901(1)
_cell_angle_gamma                68.104(1)
_cell_formula_units_Z            2
_cell_length_a                   10.9347(6)
_cell_length_b                   12.6382(7)
_cell_length_c                   12.7232(7)
_cell_volume                     1382.40(13)
_refine_ls_R_factor_all          0.070
_cod_duplicate_entry             7216820
_cod_data_source_file            c4ce00784k1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-15
;
_cod_original_cell_volume        1382.4(1)
_cod_database_code               7217557
Crystal form selectivity by humidity control: the case of the ionic co-crystals of nicotinamide and CaCl2
Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Rubini, Katia; Turrina, Alessandro; Zorzi, Federico; CrystEngComm 16 (2014) 7452–; doi:10.1039/C4CE00464G

data_7217586
_publ_section_title
;
 Crystal form selectivity by humidity control: the case of the ionic
 co-crystals of nicotinamide and CaCl2
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              7452
_journal_paper_doi               10.1039/C4CE00464G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Ca1 Cl2 C6 H6 N2 O1'
_chemical_formula_sum            'C6 H6 Ca Cl2 N2 O'
_chemical_formula_weight         233.1100
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.043(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1964(7)
_cell_length_b                   8.1426(3)
_cell_length_c                   3.9569(1)
_cell_measurement_temperature    293
_cell_volume                     485.80(3)
_computing_cell_refinement       'Topas (Coelho ,2007)'
_computing_data_collection       'Highscore plus'
_computing_structure_refinement  'Topas (Coelho ,2007)'
_computing_structure_solution    'DASH (David, Shankland, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 Panalytical X'pert in Debye-Scherrer geometry
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.594
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics
;
_pd_proc_ls_prof_R_factor        0.06280
_pd_proc_ls_prof_wR_expected     0.06938
_pd_proc_ls_prof_wR_factor       0.08477
_pd_spec_mounting
;
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.222
_refine_ls_hydrogen_treatment    constr
_cod_duplicate_entry             7216633
_cod_data_source_file            c4ce00464g2.cif
_cod_data_source_block           NicoCaCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        485.79(3)
_cod_original_sg_symbol_H-M      P1n1
_cod_original_formula_sum        'Ca1 Cl2 C6 H6 N2 O1'
_cod_database_code               7217586
Influence of fluorine side-group substitution on the crystal structure formation of benzene-1,3,5-trisamides
Zehe, Christoph; Schmidt, Marko; Siegel, Renée; Kreger, Klaus; Daebel, Venita; Ganzleben, Sandra; Schmidt, Hans-Werner; Senker, Jürgen; CrystEngComm 16 (2014) 9273–; doi:10.1039/C4CE01077A

data_7217689
_publ_section_title
;
 Influence of fluorine side-group substitution on the crystal structure
 formation of benzene-1,3,5-trisamides
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9273
_journal_paper_doi               10.1039/C4CE01077A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C18 H24 F3 N3 O3'
_chemical_formula_weight         387.403
_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             2014-05-06
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.0116(23)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.8863(44)
_cell_length_b                   15.3948(59)
_cell_length_c                   10.5539(40)
_cell_measurement_temperature    293(2)
_cell_volume                     1923.8(13)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE StadiP'
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.54056
_cod_data_source_file            c4ce01077a1.cif
_cod_data_source_block
1.3.5-tris2-fluoro-2-methylpropionylamino)benzene
_cod_depositor_comments          'Adding full bibliography for 7217689.cif.'
_cod_original_cell_volume        1923.84
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7217689
Crystal structure and luminescence property of a novel blue-emitting Cs2xCa2xGd2(1-x)(PO4)2:Eu(2+) (x = 0.36) phosphor.
Geng, Kang; Xia, Zhiguo; Molokeev, Maxim S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14092–14098; doi:10.1039/c4dt01578a

data_7032052
_publ_section_title
;
 Crystal structure and luminescence property of a novel blue-emitting
 Cs2xCa2xGd2(1-x)(PO4)2:Eu(2+) (x = 0.36) phosphor.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14092
_journal_page_last               14098
_journal_paper_doi               10.1039/c4dt01578a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Gd1.92 O12 P3, 0.36(Cs3), 1.08(Ca)'
_chemical_formula_sum            'Ca1.08 Cs1.08 Gd1.92 O12 P3'
_chemical_formula_weight         774.13
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.06272(35)
_cell_length_b                   7.06272(35)
_cell_length_c                   6.32218(33)
_cell_measurement_temperature    300
_cell_volume                     273.11(2)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    111.679
_exptl_crystal_density_diffrn    4.70376
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0223
_pd_meas_2theta_range_max        119.9946
_pd_meas_2theta_range_min        5.0072
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Prefered orientation on (0 2 0) plane
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.312
_pd_proc_ls_prof_wR_expected     2.279
_pd_proc_ls_prof_wR_factor       4.860
_pd_proc_number_of_points        5156.38565
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.133
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c4dt01578a1.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7032052.cif.'
_cod_original_cell_volume        273.112(31)
_cod_original_sg_symbol_Hall
;
P 62 2c (0 0 1)
;
_cod_original_sg_symbol_H-M      P6222
_cod_original_formula_sum
;
Ca1.08 Cs1.08 Gd1.92 O12 P3
;
_cod_database_code               7032052
AgNb7O18: An Ergodic Relaxor Ferroelectric.
Woodward, David I.; Beanland, Richard; Inorganic chemistry 53 (2014) 8941–8948; doi:10.1021/ic5007346

data_4340643
_publ_section_title
;
 AgNb7O18: An Ergodic Relaxor Ferroelectric.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8941
_journal_page_last               8948
_journal_paper_doi               10.1021/ic5007346
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     'Ag Nb7 O18'
_chemical_formula_sum            'Ag Nb7 O18'
_chemical_formula_weight         1046.2
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.33158(15)
_cell_length_b                   26.15102(31)
_cell_length_c                   3.83624(3)
_cell_measurement_temperature    298
_cell_volume                     1437.77(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Panalytical X'Pert Pro'
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  'Curved Ge Johansson'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    4.839(5)
_pd_char_colour                  light_yellowish_brown
_pd_meas_2theta_range_inc        0.00700000
_pd_meas_2theta_range_max        119.99428257
_pd_meas_2theta_range_min        6.00628257
_pd_meas_number_of_points        16285
_pd_proc_ls_prof_R_factor        0.16383
_pd_proc_ls_prof_wR_expected     0.19859
_pd_proc_ls_prof_wR_factor       0.23744
_refine_ls_goodness_of_fit_all   1.196
_refine_ls_number_parameters     68
_refine_ls_R_factor_all          0.04825
_cod_data_source_file            ic5007346_si_002.cif
_cod_data_source_block           AgNb7O18-Immm
_cod_depositor_comments
'Adding full bibliography for 4340643--4340644.cif.'
_cod_original_cell_volume        1437.766(26)
_cod_original_sg_symbol_H-M      Immm
_cod_database_code               4340643
AgNb7O18: An Ergodic Relaxor Ferroelectric.
Woodward, David I.; Beanland, Richard; Inorganic chemistry 53 (2014) 8941–8948; doi:10.1021/ic5007346

data_4340644
_publ_section_title
;
 AgNb7O18: An Ergodic Relaxor Ferroelectric.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8941
_journal_page_last               8948
_journal_paper_doi               10.1021/ic5007346
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     'Ag Nb7 O18'
_chemical_formula_sum            'Ag Nb7 O18'
_chemical_formula_weight         1046.2
_space_group_IT_number           44
_space_group_name_Hall           'I -2 -2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2 -2'
_symmetry_space_group_name_H-M   'I m 2 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.33160(15)
_cell_length_b                   26.15085(31)
_cell_length_c                   3.83623(3)
_cell_measurement_temperature    298
_cell_volume                     1437.76(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Panalytical X'Pert Pro'
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  'Curved Ge Johansson'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    4.841(18)
_pd_char_colour                  light_yellowish_brown
_pd_meas_2theta_range_inc        0.00700000
_pd_meas_2theta_range_max        119.99428257
_pd_meas_2theta_range_min        6.00628257
_pd_meas_number_of_points        16285
_pd_proc_ls_prof_R_factor        0.16361
_pd_proc_ls_prof_wR_expected     0.19844
_pd_proc_ls_prof_wR_factor       0.23734
_refine_ls_goodness_of_fit_all   1.196
_refine_ls_number_parameters     95
_refine_ls_R_factor_all          0.04848
_cod_data_source_file            ic5007346_si_002.cif
_cod_data_source_block           AgNb7O18-Im2m
_cod_depositor_comments
'Adding full bibliography for 4340643--4340644.cif.'
_cod_original_cell_volume        1437.755(26)
_cod_original_sg_symbol_H-M      Im2m
_cod_database_code               4340644
Ordered Structure and Thermal Expansion in Tungsten Bronze Pb2K0.5Li0.5Nb5O15.
Lin, Kun; Rong, Yangchun; Wu, Hui; Huang, Qingzhen; You, Li; Ren, Yang; Fan, Longlong; Chen, Jun; Xing, Xianran; Inorganic chemistry 53 (2014) 9174–9180; doi:10.1021/ic501189n

data_4340710
_publ_section_title
;
 Ordered Structure and Thermal Expansion in Tungsten Bronze
 Pb2K0.5Li0.5Nb5O15.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9174
_journal_page_last               9180
_journal_paper_doi               10.1021/ic501189n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_iupac          'Pb2 K0.5 Li0.5 Nb5 O15'
_chemical_formula_sum            'K0.5 Li0.5 Nb5 O15 Pb2'
_chemical_formula_weight         1145
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_audit_update_record
;
2014-03-17 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.56672(1)
_cell_length_b                   12.56672(1)
_cell_length_c                   3.924914(4)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    823
_cell_measurement_theta_min      2.5
_cell_volume                     619.8320(9)
_diffrn_ambient_temperature      823
_diffrn_measurement_device_type  PANalytical
_diffrn_measurement_method       'theta 2theta'
_diffrn_radiation_monochromator  C
_diffrn_radiation_source         'X ray'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_theta_max         55
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_pd_meas_scan_method             step
_pd_phase_name                   PLN-600
_pd_proc_2theta_range_inc        0.01313
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        5
_pd_proc_ls_prof_R_factor        2.66
_pd_proc_ls_prof_wR_expected     2.01
_pd_proc_ls_prof_wR_factor       3.83
_refine_ls_goodness_of_fit_all   3.63
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          13.3
_refine_ls_R_I_factor            7.79
_refine_ls_wR_factor_all         3.83
_reflns_number_total             249
_cod_data_source_file            ic501189n_si_003.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
'Adding full bibliography for 4340710--4340711.cif.'
_cod_original_cell_volume        619.832
_cod_original_formula_sum        K0.5Li0.5Nb5O15Pb2
_cod_database_code               4340710
_pd_proc_ls_prof_cr_factor       22.0
_pd_proc_ls_prof_cwr_factor      15.5
_pd_proc_ls_prof_cwr_expected    8.15
_pd_proc_ls_prof_chi2            3.63
_pd_proc_ls_prof_echi2           3.63
Ordered Structure and Thermal Expansion in Tungsten Bronze Pb2K0.5Li0.5Nb5O15.
Lin, Kun; Rong, Yangchun; Wu, Hui; Huang, Qingzhen; You, Li; Ren, Yang; Fan, Longlong; Chen, Jun; Xing, Xianran; Inorganic chemistry 53 (2014) 9174–9180; doi:10.1021/ic501189n

data_4340711
_publ_section_title
;
 Ordered Structure and Thermal Expansion in Tungsten Bronze
 Pb2K0.5Li0.5Nb5O15.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9174
_journal_page_last               9180
_journal_paper_doi               10.1021/ic501189n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_iupac          'Pb2 K0.5 Li0.5 Nb5 O15'
_chemical_formula_structural     tetragonal
_chemical_formula_sum            'K0.5 Nb5 O15 Pb2'
_chemical_formula_weight         1131
_chemical_name_common            Pb2K0.5Nb5O15
_chemical_name_systematic        ?
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'B -2 -2b'
_symmetry_space_group_name_H-M   'B b 21 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   35.2811(3)
_cell_length_b                   17.96624(15)
_cell_length_c                   7.74968(6)
_cell_measurement_temperature    300
_cell_volume                     4912.28(7)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    Fullprof
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
'BT-1 diffractometer at NIST;beamline 11-ID-C at APS'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.54030
_diffrn_source                   neutron
_diffrn_source_type              'Synchrotron XRD'
_exptl_crystal_density_diffrn    6.28
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        167.75000
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        3296
_pd_meas_scan_method             step
_pd_prep_pressure                101
_pd_prep_temperature             300
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        167.7732
_pd_proc_2theta_range_min        3.0232
_pd_proc_ls_prof_R_factor        3.9367
_pd_proc_ls_prof_wR_expected     3.6433
_pd_proc_ls_prof_wR_factor       5.1018
_pd_proc_wavelength              1.540300
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.2529
_cod_data_source_file            ic501189n_si_002.cif
_cod_data_source_block           PbK0.5L0.5Nb5O15
_cod_depositor_comments
'Adding full bibliography for 4340710--4340711.cif.'
_cod_original_formula_sum        K0.5Nb5O15Pb2
_cod_database_code               4340711
Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects
Vanpoucke, Danny E. P.; Bultinck, Patrick; Cottenier, Stefaan; Van Speybroeck, Veronique; Van Driessche, Isabel; Journal of Materials Chemistry A 2 (2014) 13723–; doi:10.1039/C4TA02449D

data_7217887
_publ_section_title
;
 Aliovalent doping of CeO2: DFT study of oxidation state and vacancy
 effects
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13723
_journal_paper_doi               10.1039/C4TA02449D
_journal_volume                  2
_journal_year                    2014
_chemical_formula_structural     'Ce O2'
_chemical_formula_sum            'Ce O2'
_chemical_name_systematic
;
Cerium(IV)oxide
;
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.36230
_cell_length_b                   5.36230
_cell_length_c                   5.36230
_cell_volume                     154.189
_pd_phase_name                   'CeO2 Fluorite structure Fm-3m or cF12 '
_cod_data_source_file            CeO2_c111_LDA.cif
_cod_data_source_block           global
_cod_database_code               7217887
Investigation of the hydroxyapatite obtained as hydrolysis product of α-tricalcium phosphate by transmission electron microscopy
Espanol, Montserrat; Portillo, Joaquim; Manero, Jose-Maria; Ginebra, Maria-Pau; CrystEngComm 12 (2010) 3318–3326; doi:10.1039/c001754j

data_7217892
_publ_section_title
;
 Investigation of the hydroxyapatite obtained as hydrolysis product of
 \a-tricalcium phosphate by transmission electron microscopy
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3318
_journal_page_last               3326
_journal_paper_doi               10.1039/c001754j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_structural     'Ca5 (P O4)3 (O H)'
_chemical_formula_sum            'Ca5 H O13 P3'
_chemical_name_systematic        'Pentacalcium tris(phosphate(V)) hydroxide'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_audit_creation_date             2000-07-15
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                119.97(1)
_cell_formula_units_Z            4.000
_cell_length_a                   9.426(3)
_cell_length_b                   18.8560(50)
_cell_length_c                   6.887(1)
_cell_volume                     1060.4(5)
_refine_ls_R_factor_all          0.0541
_cod_data_source_file            c001754j.txt
_cod_data_source_block           50656-ICSD
_cod_original_cell_volume        1060.4009
_cod_original_formula_sum        'H1 Ca5 O13 P3'
_cod_database_code               7217892