LMucko/crystallography-open-database huggingface dataset:
Effect of tri- and tetravalent metal doping on the electrochemical properties of lanthanum tungstate proton conductors
Porras-Vázquez, José Manuel; dos Santos_Gómez, Lucía; Marrero-López, David; Slater, Peter; Masó, Nahum; Magrasó, Anna; Losilla, Enrique R. R.; Dalton Trans.  (2016) –; doi:10.1039/C5DT03833B

data_7037927
_publ_section_title
;
 Effect of tri- and tetravalent metal doping on the electrochemical
 properties of lanthanum tungstate proton conductors
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C5DT03833B
_journal_year                    2016
_chemical_formula_sum            'La6.77 O13.72 Ti0.12 W1.11'
_chemical_formula_weight         1369.79
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_date             2015-12-15T10:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-12-15T10:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.17886(6)
_cell_length_b                   11.17886
_cell_length_c                   11.17886
_cell_volume                     1396.988(7)
_computing_structure_refinement  GSAS
_pd_block_id
2015-12-15T10:13|TI010_W_ANISOCOPIA_phase1|J.M.Porras-Vazquez||
_pd_phase_name
'from C:/Users/JoseManuel/Dropbox/Malaga_2014_2015_2016/NPD_wolfram'
_refine_ls_goodness_of_fit_all   3.73
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.67
_refine_ls_shift/su_mean         0.09
_cod_data_source_file            c5dt03833b2.cif
_cod_data_source_block           TI010_W_ANISOCOPIA_phase_1
_cod_original_cell_volume        1396.989(23)
_cod_database_code               7037927
AVPO4F (A = Li, K): A 4 V Cathode Material for High-Power Rechargeable Batteries
Fedotov, Stanislav S.; Khasanova, Nellie R.; Samarin, Aleksandr Sh.; Drozhzhin, Oleg A.; Batuk, Dmitry; Karakulina, Olesia M.; Hadermann, Joke; Abakumov, Artem M.; Antipov, Evgeny V.; Chemistry of Materials 28 (2016) 411–; doi:10.1021/acs.chemmater.5b04065

data_4002654
_publ_section_title
;
 AVPO4F (A = Li, K): A 4 V Cathode Material for High-Power Rechargeable
 Batteries
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              411
_journal_paper_doi               10.1021/acs.chemmater.5b04065
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'F K O4 P V'
_chemical_formula_weight         204
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8200(3)
_cell_length_b                   6.39516(14)
_cell_length_c                   10.61151(17)
_cell_measurement_temperature    293
_cell_volume                     869.99(3)
_computing_structure_refinement
'(Jana2006; Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Bruker_PhaserD2
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    30.799
_exptl_crystal_density_diffrn    3.1141
_exptl_crystal_F_000             784
_pd_char_colour                  dark-grey
_pd_meas_2theta_range_max        109.993
_pd_meas_2theta_range_min        12.002
_pd_meas_number_of_points        4845
_pd_proc_2theta_range_max        109.993
_pd_proc_2theta_range_min        12.002
_pd_proc_ls_background_function  '10 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0474
_pd_proc_ls_prof_wR_expected     0.0419
_pd_proc_ls_prof_wR_factor       0.0631
_refine_ls_goodness_of_fit_all   1.51
_refine_ls_number_constraints    2
_refine_ls_number_parameters     79
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0058
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0304
_refine_ls_wR_factor_gt          0.0281
_cod_data_source_file            cm5b04065_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4002653--4002655.cif.'
_cod_original_formula_sum        'F1 K1 O4 P1 V1'
_cod_database_code               4002654
Enhancing biopharmaceutical parameters of bioflavonoid quercetin by cocrystallization.
Vasisht, Karan; chadha, kunal; Karan, Maninder; Chadha, Renu; Bhalla, Yashika; Jena, Ashish; CrystEngComm  (2016) –; doi:10.1039/C5CE01899D

data_7223912
_publ_section_title
;
 Enhancing biopharmaceutical parameters of bioflavonoid quercetin by
 cocrystallization.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C5CE01899D
_journal_year                    2016
_chemical_compound_source        flavonoids
_chemical_formula_moiety         'C15 H10 O7, C6 H6 N2 O'
_chemical_formula_sum            'C21 H16 N2 O8'
_chemical_formula_weight         424.36
_chemical_melting_point          498.07
_chemical_name_common            QUER-NICO
_chemical_name_systematic        'Quercetin-NIcotinamide cocrystal'
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_audit_creation_date             2014-08-16
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.6259
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.5332
_cell_length_b                   5.2575
_cell_length_c                   22.0935
_cell_measurement_reflns_used    435
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      49.9864
_cell_measurement_theta_min      3.5084
_cell_volume                     2630.370
_diffrn_ambient_temperature      298.15
_diffrn_measurement_device_type  'PANalytical X'Pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K/a~1~'
_diffrn_radiation_wavelength     1.5046
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3250
_diffrn_reflns_theta_max         49.9864
_diffrn_reflns_theta_min         3.5084
_diffrn_source                   'ceramic X-Ray tube'
_diffrn_source_type              'long fine focus'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_pd_char_colour                  yellow
_pd_proc_ls_background_function  'polynomial order'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        6.38
_pd_proc_ls_prof_wR_factor       8.37
_refine_ls_matrix_type           full
_refine_ls_number_reflns         870
_refine_ls_number_restraints     0
_cod_data_source_file            c5ce01899d2.cif
_cod_data_source_block           publication_text
_cod_original_cell_volume        2630.37
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7223912
Enhancing biopharmaceutical parameters of bioflavonoid quercetin by cocrystallization.
Vasisht, Karan; chadha, kunal; Karan, Maninder; Chadha, Renu; Bhalla, Yashika; Jena, Ashish; CrystEngComm  (2016) –; doi:10.1039/C5CE01899D

data_7223913
_publ_section_title
;
 Enhancing biopharmaceutical parameters of bioflavonoid quercetin by
 cocrystallization.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C5CE01899D
_journal_year                    2016
_chemical_compound_source        'Flavonoids, plants and fruits'
_chemical_formula_moiety         'C15 H10 O7, C6 H5 N O2'
_chemical_formula_sum            'C21 H15 N O9'
_chemical_formula_weight         425.34
_chemical_melting_point          501.81
_chemical_name_common            QUER-PICO
_chemical_name_systematic        'Querecetin Picolinic acid cocrystal'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                58.9404
_cell_angle_beta                 92.1712
_cell_angle_gamma                99.6890
_cell_formula_units_Z            1
_cell_length_a                   12.6465
_cell_length_b                   7.9602
_cell_length_c                   5.3536
_cell_measurement_reflns_used    109
_cell_measurement_temperature    498.15
_cell_measurement_theta_max      49.9904
_cell_measurement_theta_min      5.0084
_cell_volume                     454.322
_diffrn_ambient_temperature      498.15
_diffrn_measurement_device_type  'PANalytical X'Pert'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5046
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3250
_diffrn_reflns_theta_max         49.9904
_diffrn_reflns_theta_min         5.0084
_diffrn_source                   'ceramic X-ray tube'
_diffrn_source_type              'long fine focus'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             220
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_pd_char_colour                  yellow
_pd_proc_ls_background_function  'polynomial order'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        6.91
_pd_proc_ls_prof_wR_factor       9.19
_refine_ls_matrix_type           full
_refine_ls_number_reflns         220
_refine_ls_number_restraints     0
_cod_data_source_file            c5ce01899d2.cif
_cod_data_source_block           Quer
_cod_database_code               7223913
Enhancing biopharmaceutical parameters of bioflavonoid quercetin by cocrystallization.
Vasisht, Karan; chadha, kunal; Karan, Maninder; Chadha, Renu; Bhalla, Yashika; Jena, Ashish; CrystEngComm  (2016) –; doi:10.1039/C5CE01899D

data_7223914
_publ_section_title
;
 Enhancing biopharmaceutical parameters of bioflavonoid quercetin by
 cocrystallization.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C5CE01899D
_journal_year                    2016
_chemical_compound_source        'flavonoids, plants, fruits'
_chemical_formula_moiety         'C15 H10 O7'
_chemical_formula_sum            'C15 H10 O7'
_chemical_formula_weight         302.23
_chemical_melting_point          591.96
_chemical_name_common            'Quercetin Dehydrate'
_chemical_name_systematic
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2015-09-25 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.7998
_cell_length_b                   11.2379
_cell_length_c                   10.3512
_cell_measurement_reflns_used    159
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      49.9864
_cell_measurement_theta_min      3.5084
_cell_volume                     1721.598
_diffrn_ambient_temperature      298.15
_diffrn_measurement_device_type  'PANalytical X'Pert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K/a~1~'
_diffrn_radiation_wavelength     1.5046
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3250
_diffrn_reflns_theta_max         49.9864
_diffrn_reflns_theta_min         3.5084
_diffrn_source                   'ceramic X-ray Tube'
_diffrn_source_type              'long fine focus'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_pd_char_colour                  yellow
_pd_proc_ls_background_function  'polynomial order'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        6.73
_pd_proc_ls_prof_wR_factor       10.13
_refine_ls_matrix_type           full
_refine_ls_number_reflns         870
_refine_ls_number_restraints     0
_cod_data_source_file            c5ce01899d2.cif
_cod_data_source_block           Quercetin
_cod_original_cell_volume        1721.6
_cod_database_code               7223914
Synthesis and structure characterization of zinc and cadmium dipeptide coordination polymers
Puškarić, Andreas; Halasz, Ivan; Gredičak, Matija; Palcic, Ana; Bronic, Josip; New J. Chem. 40 (2016) 4252–4257; doi:10.1039/C5NJ03001C

data_7055317
_publ_section_title
;
 Synthesis and structure characterization of zinc and cadmium dipeptide
 coordination polymers
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              4252
_journal_page_last               4257
_journal_paper_doi               10.1039/C5NJ03001C
_journal_volume                  40
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C22 H26 N4 O6 Zn'
_chemical_formula_sum            'C22 H26 N4 O6 Zn'
_chemical_formula_weight         507.86
_chemical_name_common            '[Zn(Gly-L-Phe)2]'
_chemical_name_mineral           'zinc(II) di(glycylphenylalaninate)'
_chemical_name_systematic        catena-(bis(glycyl-L-phenylalaninato))zinc(ii)
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_block_doi                 10.5517/cc1k31f4
_audit_update_record
;
2016-01-02 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5986(29)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.4247(16)
_cell_length_b                   5.29675(30)
_cell_length_c                   7.49392(45)
_cell_measurement_temperature    293
_cell_volume                     1162.40(12)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Philips PW 3710 powder diffractometer. 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       plate
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0764
_pd_proc_ls_prof_wR_factor       0.1076
_refine_ls_goodness_of_fit_all   3.549
_refine_ls_hydrogen_treatment    rigid
_refine_ls_number_parameters     49
_refine_ls_R_Fsqd_factor         0.0303
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c5nj03001c2.cif
_cod_data_source_block           ZnGlyPhe2
_cod_original_cell_volume        1162.39(12)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7055317
Synthesis and structure characterization of zinc and cadmium dipeptide coordination polymers
Puškarić, Andreas; Halasz, Ivan; Gredičak, Matija; Palcic, Ana; Bronic, Josip; New J. Chem. 40 (2016) 4252–4257; doi:10.1039/C5NJ03001C

data_7055318
_publ_section_title
;
 Synthesis and structure characterization of zinc and cadmium dipeptide
 coordination polymers
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              4252
_journal_page_last               4257
_journal_paper_doi               10.1039/C5NJ03001C
_journal_volume                  40
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C22 H26 N4 O6 Cd'
_chemical_formula_sum            'C22 H26 Cd N4 O6'
_chemical_formula_weight         554.879
_chemical_name_common            '[Cd(Gly-L-Phe)2]'
_chemical_name_mineral           Cd(GlyPhe)2
_chemical_name_systematic
catena-(bis(glycyl-L-phenylalaninato))cadmium(ii)
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_block_doi                 10.5517/cc1kfzcb
_audit_update_record
;
2015-12-19 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.3718(27)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.4985(18)
_cell_length_b                   5.34094(39)
_cell_length_c                   7.63724(45)
_cell_measurement_temperature    293
_cell_volume                     1158.49(13)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Philips PW 3710 powder diffractometer. 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       rod
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters.
;
_pd_proc_ls_prof_R_factor        0.0646
_pd_proc_ls_prof_wR_expected     0.0190
_pd_proc_ls_prof_wR_factor       0.0868
_refine_ls_goodness_of_fit_all   4.561
_refine_ls_number_parameters     42
_refine_ls_R_factor_all          0.0454
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c5nj03001c2.cif
_cod_data_source_block           CdGF2
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C22 H26 Cd N4 O6 '
_cod_database_code               7055318
An Unprecedented AB2 Tetrahedra Network Structure Type in a High-Pressure Phase of Phosphorus Oxonitride (PON)
Baumann, Dominik; Sedlmaier, Stefan J.; Schnick, Wolfgang; Angewandte Chemie International Edition 51 (2012) 4707–4709; doi:10.1002/anie.201200811

data_1542303
_publ_section_title
;
 An Unprecedented AB2 Tetrahedra Network Structure Type in a High-Pressure
 Phase of Phosphorus Oxonitride (PON)
;
_journal_name_full               'Angewandte Chemie International Edition'
_journal_page_first              4707
_journal_page_last               4709
_journal_paper_doi               10.1002/anie.201200811
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'N O P'
_chemical_formula_weight         60.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 115.8026(8)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.2472(2)
_cell_length_b                   4.83618(6)
_cell_length_c                   10.8604(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      90
_cell_volume                     579.124(16)
_computing_structure_solution    'TOPAS Academic'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'linear PSD'
_diffrn_measurement_device       'Stoe StadiP'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           Cu-K\a1
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    12.085
_exptl_crystal_density_diffrn    2.7976
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_background_function  'shifted Chebychev'
_pd_proc_ls_profile_function     'fundamental parameters model'
_pd_proc_ls_prof_R_factor        0.03806
_pd_proc_ls_prof_wR_factor       0.0491
_refine_ls_goodness_of_fit_all   1.447
_refine_ls_number_constraints    8
_refine_ls_number_parameters     90
_refine_ls_R_I_factor            0.01213
_reflns_number_gt                474
_cod_data_source_file            anie_201200811.cif
_cod_data_source_block           NPO
_cod_depositor_comments
;

This structure is isostructural to the Armel Le Bail prediction
http://www.crystallography.net/pcod/3102887.cif .

"Therefore, d-PON can be considered a truly
novel structure type and correspondingly supplements the
few known AB2 structure types. However, a SiO2 modifica-
tion with the same topology in space group Aea2 has been
predicted and can be found in the Predicted Crystallography
Open Database (PCOD; entry 3102887).[10.1039/C003907C]"

S.G. 2016-01-22

;
_cod_original_cell_volume        579.12(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'N P O'
_cod_database_code               1542303
_[local]_diffrn_data_points      7500