LMucko/crystallography-open-database huggingface dataset:
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119774
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.65365(90)
_cell_length_b                   6.96095(65)
_cell_length_c                   6.71431(52)
_cell_measurement_temperature    295
_cell_volume                     591.41(8)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60665
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       II_5.13GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.011
_pd_meas_2theta_range_max        21.995
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        1546
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.011
_pd_proc_2theta_range_max        21.995
_pd_proc_2theta_range_min        5.0
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.01405
_pd_proc_ls_prof_wR_expected     0.08945
_pd_proc_ls_prof_wR_factor       0.01941
_pd_proc_wavelength              0.60665
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.217
_refine_ls_number_parameters     46
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_002_3.cif
_cod_data_source_block           II_5.13GPa
_cod_original_cell_volume        591.406(93)
_cod_database_code               4119774
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119775
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.22710(28)
_cell_length_b                   11.2271
_cell_length_c                   11.2271
_cell_measurement_temperature    295
_cell_volume                     1415.15(4)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.618323
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       dia_1.76GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        21.998
_pd_meas_2theta_range_min        4.001
_pd_meas_number_of_points        2572
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        21.998
_pd_proc_2theta_range_min        4.001
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_prof_R_factor        0.00948
_pd_proc_ls_prof_wR_expected     0.03421
_pd_proc_ls_prof_wR_factor       0.01481
_pd_proc_wavelength              0.618323
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.433
_refine_ls_number_parameters     41
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_003_1.cif
_cod_data_source_block           dia_1.76GPa
_cod_original_cell_volume        1415.15(11)
_cod_original_sg_symbol_H-M      'F d -3 m : 2'
_cod_database_code               4119775
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119777
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_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            4
_cell_length_a                   8.21693(58)
_cell_length_b                   8.21693
_cell_length_c                   13.1705(17)
_cell_measurement_temperature    295
_cell_volume                     770.11(11)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.615183
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       lon_1.43GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        20.002
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        2287
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        20.002
_pd_proc_2theta_range_min        4.0
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.01288
_pd_proc_ls_prof_wR_expected     0.03413
_pd_proc_ls_prof_wR_factor       0.02119
_pd_proc_wavelength              0.615183
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.621
_refine_ls_number_parameters     45
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_004_1.cif
_cod_data_source_block           lon_1.43GPa
_cod_original_cell_volume        770.11(18)
_cod_database_code               4119777
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119778
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_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            4
_cell_length_a                   8.17560(68)
_cell_length_b                   8.175597
_cell_length_c                   12.9513(14)
_cell_measurement_temperature    295
_cell_volume                     749.69(10)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.615183
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       lon_1.86GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        20.002
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        2287
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        20.002
_pd_proc_2theta_range_min        4.0
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.019
_pd_proc_ls_prof_wR_expected     0.03406
_pd_proc_ls_prof_wR_factor       0.0376
_pd_proc_wavelength              0.615183
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_number_parameters     45
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_004_2.cif
_cod_data_source_block           lon_1.86GPa
_cod_original_cell_volume        749.69(15)
_cod_database_code               4119778
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119779
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.48147(27)
_cell_length_b                   12.48147
_cell_length_c                   12.48147
_cell_measurement_temperature    295
_cell_volume                     1944.45(4)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.615183
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       pyr_4.20GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        23.096
_pd_meas_2theta_range_min        2.005
_pd_meas_number_of_points        3014
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        23.096
_pd_proc_2theta_range_min        2.005
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.01049
_pd_proc_ls_prof_wR_expected     0.03466
_pd_proc_ls_prof_wR_factor       0.0147
_pd_proc_wavelength              0.615183
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.424
_refine_ls_number_parameters     35
_refine_ls_weighting_details     calc
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_005_1.cif
_cod_data_source_block           pyr_4.20GPa
_cod_original_cell_volume        1944.45(13)
_cod_database_code               4119779
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119780
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.46007(83)
_cell_length_b                   12.46007
_cell_length_c                   12.46007
_cell_measurement_temperature    295
_cell_volume                     1934.47(13)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60665
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       pyr_4.86GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.011
_pd_meas_2theta_range_max        21.995
_pd_meas_2theta_range_min        3.999
_pd_meas_number_of_points        1637
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        23.096
_pd_proc_2theta_range_min        2.005
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.01798
_pd_proc_ls_prof_wR_expected     0.09993
_pd_proc_ls_prof_wR_factor       0.02768
_pd_proc_wavelength              0.615183
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.277
_refine_ls_number_parameters     38
_refine_ls_weighting_details     calc
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_005_2.cif
_cod_data_source_block           pyr_4.86GPa
_cod_original_cell_volume        1934.47(39)
_cod_database_code               4119780
Discovery of New Calcium Etidronates Employing Ultrasound Adapted High-Throughput Methods
Niekiel, Felicitas; Stock, Norbert; Crystal Growth & Design 14 (2014) 599–; doi:10.1021/cg401459a

data_4509867
_publ_section_title
;
 Discovery of New Calcium Etidronates Employing Ultrasound Adapted
 High-Throughput Methods
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              599
_journal_paper_doi               10.1021/cg401459a
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '(Ca 2+), (C2 O7 P2 2-), O 3.5'
_chemical_formula_sum            'C2 Ca O10.5 P2'
_chemical_formula_weight         294.04
_chemical_name_systematic
'aqua-1-hydroxy-1,1-di(dihydrogenphosphonato)ethane-calcium hemipentahydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-08-12
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2013-08-12
_cell_angle_alpha                76.150(3)
_cell_angle_beta                 87.995(4)
_cell_angle_gamma                72.813(4)
_cell_formula_units_Z            2
_cell_length_a                   5.7626(2)
_cell_length_b                   9.6720(5)
_cell_length_c                   10.8216(4)
_cell_volume                     559.05(4)
_diffrn_ambient_pressure         1013
_diffrn_ambient_temperature      77
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825986
_diffrn_source                   synchrotron
_diffrn_source_type              'PETRA P08'
_exptl_crystal_colour            white
_exptl_crystal_recrystallization_method water
_cod_data_source_file            cg401459a_si_004.cif
_cod_data_source_block           publication_text
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4509867
Discovery of New Calcium Etidronates Employing Ultrasound Adapted High-Throughput Methods
Niekiel, Felicitas; Stock, Norbert; Crystal Growth & Design 14 (2014) 599–; doi:10.1021/cg401459a

data_4509868
_publ_section_title
;
 Discovery of New Calcium Etidronates Employing Ultrasound Adapted
 High-Throughput Methods
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              599
_journal_paper_doi               10.1021/cg401459a
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '(K +), (Ca 2+), (C2 O7 P2 3-), O 2'
_chemical_formula_sum            'C2 Ca K O9 P2'
_chemical_formula_weight         309.14
_chemical_name_systematic
'aqua-1-hydroxy-1,1-(hydrogendiphosphonato)ethane-calcium potassium hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2013-08-13
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2013-08-13
_cell_angle_alpha                90.000
_cell_angle_beta                 94.012(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.3975(8)
_cell_length_b                   5.7560(4)
_cell_length_c                   15.4086(10)
_cell_volume                     1008.39(12)
_diffrn_ambient_pressure         1013
_diffrn_ambient_temperature      77
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825986
_diffrn_source                   synchrotron
_diffrn_source_type              'PETRA P08'
_exptl_crystal_colour            white
_exptl_crystal_recrystallization_method water
_cod_data_source_file            cg401459a_si_004.cif
_cod_data_source_block           publication_text
_cod_original_cell_volume        1008.4(1)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C2 Ca1 K1 O9 P2 '
_cod_database_code               4509868