LMucko/crystallography-open-database huggingface dataset:
Atom Economical, One-Pot, Three-Reaction Cascade to Novel Tricyclic 2,4-Dihydro-1H-benzo[f]isochromenes.
Hinkle, Robert J.; Lewis, Shane E.; Organic letters 15 (2013) 4070–4073; doi:10.1021/ol401600j

data_1512242
_publ_section_title
;
 Atom Economical, One-Pot, Three-Reaction Cascade to Novel Tricyclic
 2,4-Dihydro-1H-benzo[f]isochromenes.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              4070
_journal_page_last               4073
_journal_paper_doi               10.1021/ol401600j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C15 H14 O2'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.06000(10)
_cell_length_b                   16.5507(2)
_cell_length_c                   7.08520(10)
_cell_volume                     1135.21(2)
_cod_data_source_file            ol401600j_si_002.cif
_cod_data_source_block           p21onc
_cod_depositor_comments
;
  This is indeed a CIF from an X-ray experiment, but the rest of the relevant
  data, including the thermal displacement parameters, are in the PDF file
  found at:

  http://pubs.acs.org/doi/suppl/10.1021/ol401600j/suppl_file/ol401600j_si_001.pdf

  but this PDF is not in an easily machine-readable form.

  Saulius Gra\<zulis
  2013-08-28
;
_cod_original_cell_volume        1135.21
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512242
Functionalization of Carbon Dioxide with Ethylene at Molybdenum Hydride Complexes
Zhang, Yuanyuan; Hanna, Brian S.; Dineen, Andrew; Williard, Paul G.; Bernskoetter, Wesley H.; Organometallics 32 (2013) 3969–; doi:10.1021/om400448m

data_4081204
_publ_section_title
;
 Functionalization of Carbon Dioxide with Ethylene at Molybdenum
 Hydride Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3969
_journal_paper_doi               10.1021/om400448m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C56 H59 Cl Mo O P4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.251(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2547(8)
_cell_length_b                   25.7194(19)
_cell_length_c                   18.7319(13)
_cell_volume                     4911.1(6)
_cod_data_source_file            om400448m_si_003.cif
_cod_data_source_block           I
_cod_original_cell_volume        4911.07
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4081204
Functionalization of Carbon Dioxide with Ethylene at Molybdenum Hydride Complexes
Zhang, Yuanyuan; Hanna, Brian S.; Dineen, Andrew; Williard, Paul G.; Bernskoetter, Wesley H.; Organometallics 32 (2013) 3969–; doi:10.1021/om400448m

data_4081205
_publ_section_title
;
 Functionalization of Carbon Dioxide with Ethylene at Molybdenum
 Hydride Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3969
_journal_paper_doi               10.1021/om400448m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C60 H52 Mo O0.5 P4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.281(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6512(7)
_cell_length_b                   22.4371(13)
_cell_length_c                   21.7699(15)
_cell_volume                     4676.1(5)
_cod_data_source_file            om400448m_si_003.cif
_cod_data_source_block           II
_cod_original_cell_volume        4676.15
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4081205
The crystal and molecular structure of the tricyclic antidepressant chlorimipramine hydrochloride: 3-chloro-5-(3-dimethylaminopropyl)-10,11-dihydro-5H-dibenz[b,f]azepine hydrochloride
Post, M. L.; Horn, A. S.; Acta Crystallographica, Section B 33 (1977) 2590–2595; doi:10.1107/S0567740877008966

data_2105495
_publ_section_title
;
 The crystal and molecular structure of the tricyclic antidepressant
 chlorimipramine hydrochloride:
 3-chloro-5-(3-dimethylaminopropyl)-10,11-dihydro-5H-dibenz[b,f]azepine
 hydrochloride
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2590
_journal_page_last               2595
_journal_paper_doi               10.1107/S0567740877008966
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'C19 H24 Cl2 N2'
_chemical_name_common            'chlorimipramine hydrochloride'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.506(3)
_cell_length_b                   8.605(1)
_cell_length_c                   14.031(4)
_cell_volume                     1859.4(7)
_cod_data_source_file            chlorimipramineHydrochloride.cif
_cod_data_source_block           CIMPRA
_cod_original_cell_volume        1859.4
_cod_original_formula_sum        'C19 Cl2 H24 N2'
_cod_database_code               2105495
Modeling the morphology of benzoic acid crystals grown from aqueous solution
Schmidt, Christiane; Yürüdü, Caner; Wachsmuth, Anika; Ulrich, Joachim; CrystEngComm 13 (2011) 1159–1169; doi:10.1039/c0ce00540a

data_7210454
_publ_section_title
;
 Modeling the morphology of benzoic acid crystals grown from aqueous
 solution
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1159
_journal_page_last               1169
_journal_paper_doi               10.1039/c0ce00540a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C7 H6 O2'
_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             2010-05-04
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.3700
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.5000
_cell_length_b                   5.1280
_cell_length_c                   21.9500
_cell_volume                     613.963
_cod_data_source_file            c0ce00540a.txt
_cod_data_source_block           ba_uc
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7210454
ZnAlF5.[TAZ]: an Al fluorinated MOF of MIL-53(Al) topology with cationic {Zn(1,2,4 triazole)}2+ linkers
Cadiau, Amandine; Martineau, Charlotte; Leblanc, Marc; Maisonneuve, Vincent; Hémon-Ribaud, Annie; Taulelle, Francis; Adil, Karim; Journal of Materials Chemistry 21 (2011) 3949–3951; doi:10.1039/c0jm03559a

data_7210557
_publ_section_title
;
 ZnAlF5.[TAZ]: an Al fluorinated MOF of MIL-53(Al) topology with cationic
 {Zn(1,2,4 triazole)}2+ linkers
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3949
_journal_page_last               3951
_journal_paper_doi               10.1039/c0jm03559a
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C2 H3 Al F5 N3 Zn'
_chemical_name_systematic        ' ?'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.92885(3)
_cell_length_b                   7.098858(20)
_cell_length_c                   9.25930(3)
_cell_measurement_temperature    293
_cell_volume                     586.897(3)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_detector_type            ' XCelerator PANanalytical'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   ' Cu Ka12 '
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        99.00000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        5589
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        98.9954
_pd_proc_2theta_range_min        3.9954
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.8430
_pd_proc_ls_prof_wR_expected     3.2545
_pd_proc_ls_prof_wR_factor       5.0451
_pd_proc_wavelength              1.540510
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_number_parameters     44
_refine_ls_number_reflns         379
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.1162
_cod_data_source_file            c0jm03559a.cif
_cod_data_source_block           CAMW28O
_cod_depositor_comments
;
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7210557
_pd_proc_ls_prof_cr_factor       8.7292
_pd_proc_ls_prof_cwr_factor      8.5046
_pd_proc_ls_prof_cwr_expected    5.4861
_pd_proc_ls_prof_chi2            2.4032
_pd_proc_ls_prof_echi2           2.5363
New cyclometallated precursors of unsubstituted N-phenylpyrazole [{Pd(phpz)(μ-X)}2] (X = AcO or OH) and study of their reactivity towards selected ligands.
Serrano, José Luis; García, Luis; Pérez, José; Pérez, Eduardo; Galiana, José Miguel; García, Joaquín; Martínez, Marina; Sánchez, Gregorio; da Silva, Ivan; Dalton transactions (Cambridge, England : 2003) 40 (2011) 156–168; doi:10.1039/c0dt00814a

data_7021866
_publ_section_title
;
 New cyclometallated precursors of unsubstituted N-phenylpyrazole
 [{Pd(phpz)(\m-X)}2] (X = AcO or OH) and study of their reactivity towards
 selected ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              156
_journal_page_last               168
_journal_paper_doi               10.1039/c0dt00814a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C24 H20 N8 Pd2'
_chemical_formula_weight         633.20
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.0736(14)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   23.3603(5)
_cell_length_b                   8.95252(17)
_cell_length_c                   11.5684(2)
_cell_volume                     2346.72(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_wavelength     0.82400
_diffrn_source                   Synchrotron
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.014997
_pd_meas_2theta_range_max        49.98451
_pd_meas_2theta_range_min        2.99891
_pd_meas_number_of_points        3134
_pd_proc_2theta_range_inc        0.014997
_pd_proc_2theta_range_max        49.9742
_pd_proc_2theta_range_min        2.9886
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        8.0971
_pd_proc_ls_prof_wR_expected     2.1707
_pd_proc_ls_prof_wR_factor       10.3922
_pd_proc_wavelength              0.824000
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     69
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     8
_refine_ls_R_I_factor            8.0273
_cod_data_source_file            c0dt00814a.txt
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 7021861--7021866.cif.
;
_cod_original_cell_volume        2346.74(8)
_cod_original_sg_symbol_H-M      'P 1 21/A 1'
_cod_database_code               7021866
Low-temperature phase of Li2FeSiO4: crystal structure and a preliminary study of electrochemical behavior.
Yabuuchi, Naoaki; Yamakawa, Yuto; Yoshii, Kazuhiro; Komaba, Shinichi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1846–1848; doi:10.1039/c0dt01523g

data_7021867
_publ_section_title
;
 Low-temperature phase of Li2FeSiO4: crystal structure and a preliminary
 study of electrochemical behavior.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1846
_journal_page_last               1848
_journal_paper_doi               10.1039/c0dt01523g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'Fe Li2 O4 Si'
_space_group_IT_number           31
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.27758
_cell_length_b                   5.35136
_cell_length_c                   4.97208
_cell_volume                     167.030
_pd_phase_name                   LT-Li2FeSiO4
_cod_data_source_file            c0dt01523g.txt
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments          'Adding full bibliography for 7021867.cif.'
_cod_original_formula_sum        'Li2 Fe Si O4'
_cod_database_code               7021867
Tetrapotassium pyrophosphates gamma and delta-K4P2O7
Armel Le Bail; Thomas Hansen; Wilson A. Crichton; Powder Diffraction 28 (2013) 2–12; doi:10.1017/S0885715612000954

data_3000010
_publ_section_title
;
 Tetrapotassium pyrophosphates gamma and delta-K4P2O7
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              2
_journal_page_last               12
_journal_paper_doi               10.1017/S0885715612000954
_journal_volume                  28
_journal_year                    2013
_chemical_formula_moiety         'O7 P2, 4(K)'
_chemical_formula_sum            'K4 O7 P2'
_chemical_formula_weight         330.34
_chemical_name_common            'tetrapotassium pyrophosphate'
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            18
_cell_length_a                   10.21145(7)
_cell_length_b                   10.21145(7)
_cell_length_c                   42.6958(4)
_cell_measurement_temperature    293
_cell_volume                     3855.59(5)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      293
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39990
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.479
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2916.0
_pd_instr_location
; 
ESRF Grenoble
;
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        31.50000
_pd_meas_2theta_range_min        1.00000
_pd_meas_number_of_points        15251
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        31.4986
_pd_proc_2theta_range_min        0.9986
_pd_proc_ls_prof_R_factor        9.25
_pd_proc_ls_prof_wR_expected     5.85
_pd_proc_ls_prof_wR_factor       8.71
_pd_proc_wavelength              0.399900
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     60
_refine_ls_R_I_factor            3.25
_cod_data_source_file            delta-K4P2O7.cif
_cod_data_source_block           delta-K4P2O7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1715 2011-07-08 13:25:40Z adriana 

 Releasing structure 3000010 into public domain as published material.
;
_cod_original_cell_volume        3855.59(7)
_cod_original_formula_sum        'K4 O7 P2 '
_cod_database_code               3000010
Tetrapotassium pyrophosphates gamma and delta-K4P2O7
Armel Le Bail; Thomas Hansen; Wilson A. Crichton; Powder Diffraction 28 (2013) 2–12; doi:10.1017/S0885715612000954

data_3000011
_publ_section_title
;
 Tetrapotassium pyrophosphates gamma and delta-K4P2O7
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              2
_journal_page_last               12
_journal_paper_doi               10.1017/S0885715612000954
_journal_volume                  28
_journal_year                    2013
_chemical_formula_moiety         'O7 P2, 4(K)'
_chemical_formula_sum            'K4 O7 P2'
_chemical_formula_weight         330.34
_chemical_name_common            'tetrapotassium pyrophosphate'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   5.9645(3)
_cell_length_b                   5.9645(3)
_cell_length_c                   14.4972(8)
_cell_measurement_temperature    570
_cell_volume                     446.65(4)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      570
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    21.264
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324.0
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        139.00000
_pd_meas_2theta_range_min        9.00000
_pd_meas_number_of_points        4334
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        138.8166
_pd_proc_2theta_range_min        8.8166
_pd_proc_ls_prof_R_factor        8.43
_pd_proc_ls_prof_wR_expected     3.90
_pd_proc_ls_prof_wR_factor       7.55
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     55
_refine_ls_number_reflns         215
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.19
_cod_data_source_file            gamma-K4P2O7-300C.cif
_cod_data_source_block           gamma-K4P2O7-300C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1715 2011-07-08 13:25:40Z adriana 

 Releasing structure 3000011 into public domain as published material.
;
_cod_original_cell_volume        446.64(6)
_cod_original_formula_sum        'K4 O7 P2 '
_cod_database_code               3000011
Tetrapotassium pyrophosphates gamma and delta-K4P2O7
Armel Le Bail; Thomas Hansen; Wilson A. Crichton; Powder Diffraction 28 (2013) 2–12; doi:10.1017/S0885715612000954

data_3000012
_publ_section_title
;
 Tetrapotassium pyrophosphates gamma and delta-K4P2O7
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              2
_journal_page_last               12
_journal_paper_doi               10.1017/S0885715612000954
_journal_volume                  28
_journal_year                    2013
_chemical_formula_moiety         'O7 P2, 4(K)'
_chemical_formula_sum            'K4 O7 P2'
_chemical_formula_weight         330.34
_chemical_name_common            'tetrapotassium pyrophosphate'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   6.0117(4)
_cell_length_b                   6.0117(4)
_cell_length_c                   14.6215(9)
_cell_measurement_temperature    870
_cell_volume                     457.63(5)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      870
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    20.754
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324.0
_pd_meas_2theta_range_inc        0.029876
_pd_meas_2theta_range_max        139.00000
_pd_meas_2theta_range_min        9.00000
_pd_meas_number_of_points        4352
_pd_proc_2theta_range_inc        0.029876
_pd_proc_2theta_range_max        138.7744
_pd_proc_2theta_range_min        8.7744
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        11.5
_pd_proc_ls_prof_wR_expected     5.24
_pd_proc_ls_prof_wR_factor       9.05
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     55
_refine_ls_number_reflns         432
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.21
_cod_data_source_file            gamma-K4P2O7-600C.cif
_cod_data_source_block           gamma-K4P2O7-600C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1715 2011-07-08 13:25:40Z adriana 

 Releasing structure 3000012 into public domain as published material.
;
_cod_original_cell_volume        457.63(8)
_cod_original_formula_sum        'K4 O7 P2 '
_cod_database_code               3000012