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_7216820
_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_data_source_file            c4ce00784k1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-15

 Adding full bibliography for 7216820--7216821.cif.
;
_cod_original_cell_volume        1382.4(1)
_cod_database_code               7216820
Mechanochemical preparation of copper iodide clusters of interest for luminescent devices.
Maini, Lucia; Mazzeo, Paolo P.; Farinella, Francesco; Fattori, Valeria; Braga, Dario; Faraday discussions 170 (2014) 93–107; doi:10.1039/c3fd00164d

data_1516729
_publ_section_title
;
 Mechanochemical preparation of copper iodide clusters of interest for
 luminescent devices.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              93
_journal_page_last               107
_journal_paper_doi               10.1039/c3fd00164d
_journal_volume                  170
_journal_year                    2014
_chemical_formula_moiety         'Cu1 I1 P3 N3 C51 H42'
_chemical_formula_sum            'C51 H42 Cu I N3 P3'
_chemical_formula_weight         980.28
_chemical_name_mineral           ?PN14?
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.64705
_cell_length_b                   13.64705
_cell_length_c                   14.73999
_cell_volume                     2377.417
_computing_cell_refinement       'Topas (Coelho ,2007)'
_computing_data_collection       'Topas (Coelho ,2007)'
_computing_structure_refinement  'Topas (Coelho ,2007)'
_computing_structure_solution    'Topas (Coelho ,2007)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 Bruker D8 in Debye-Scherrer geometry
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            white
_pd_proc_2theta_range_max        90
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_prof_R_factor        0.05966
_pd_proc_ls_prof_wR_expected     0.04315
_pd_proc_ls_prof_wR_factor       0.07681
_pd_spec_mounting
;
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.780
_refine_ls_hydrogen_treatment    constr
_cod_data_source_file            c3fd00164d1.cif
_cod_data_source_block           PN14capillary
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 1516728--1516730.cif.
;
_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum        'Cu1 I1 P3 N3 C51 H42'
_cod_database_code               1516729
Synthesis and Spectroscopic Properties of Monoclinic α-Eu2(MoO4)3
Atuchin, V. V.; Aleksandrovsky, A. S.; Chimitova, O. D.; Gavrilova, T. A.; Krylov, A. S.; Molokeev, M. S.; Oreshonkov, A. S.; Bazarov, B. G.; Bazarova, J. G.; The Journal of Physical Chemistry C 118 (2014) 15404–; doi:10.1021/jp5040739

data_1516964
_publ_section_title
;
 Synthesis and Spectroscopic Properties of Monoclinic \a-Eu2(MoO4)3
;
_journal_issue                   28
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              15404
_journal_paper_doi               10.1021/jp5040739
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'Eu2 Mo3 O12'
_chemical_formula_sum            'Eu2 Mo3 O12'
_chemical_formula_weight         783.7441
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.2777(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.55755(12)
_cell_length_b                   11.47093(16)
_cell_length_c                   11.51584(18)
_cell_measurement_temperature    300
_cell_volume                     942.36(3)
_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    126.257
_exptl_crystal_density_diffrn    5.524189
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0160352
_pd_meas_2theta_range_max        139.615504
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        2.671
_pd_proc_ls_prof_wR_expected     2.896
_pd_proc_ls_prof_wR_factor       3.388
_pd_proc_number_of_points        8395
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.369
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_R_I_factor            0.842
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            jp5040739_si_001.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 1516964.cif.'
_cod_original_cell_volume        942.356(25)
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum
;
Eu2 Mo3 O12
;
_cod_database_code               1516964
Inorganic-organic hybrids of the p,p'-diphenylmethylenediphosphinate, pcp2-. Synthesis, characterization, and XRPD structures of [Sn(pcp)] and [Cu(pcp)].
Beckmann, Jens; Costantino, Ferdinando; Dakternieks, Dainis; Duthie, Andrew; Ienco, Andrea; Midollini, Stefano; Mitchell, Cassandra; Orlandini, Annabella; Sorace, Lorenzo; Inorganic chemistry 44 (2005) 9416–9423; doi:10.1021/ic050683p

data_4340396
_publ_section_title
;
 Inorganic-organic hybrids of the p,p'-diphenylmethylenediphosphinate,
 pcp2-. Synthesis, characterization, and XRPD structures of [Sn(pcp)] and
 [Cu(pcp)].
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9416
_journal_page_last               9423
_journal_paper_doi               10.1021/ic050683p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C13 H12 Cu O4 P2'
_chemical_formula_weight         357.63
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.067(5)
_cell_angle_beta                 95.902(7)
_cell_angle_gamma                87.847(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7126(4)
_cell_length_b                   13.0719(4)
_cell_length_c                   4.9272(3)
_cell_volume                     685.47(5)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_pd_phase_name
'from C:/dati/ferdinando/CNRFi/Cupcp/cupcp5.cif'
_refine_ls_goodness_of_fit_all   5.07
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_restraints     70
_refine_ls_shift/su_max          2.01
_refine_ls_shift/su_mean         0.43
_cod_data_source_file            ic050683psi20050503_045643.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (50
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (39
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        685.47(4)
_cod_original_formula_sum        'C13 Cu O4 P2 H12'
_cod_database_code               4340396
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517106
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H4 B3 O6, C'
_chemical_formula_sum            'C H4 B3 O6'
_chemical_formula_weight         384.67
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 96.6580
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.18080
_cell_length_b                   17.47640
_cell_length_c                   3.69780
_cell_volume                     1808.880
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             772
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            COF-8M_inc-a_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/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_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        ' H4 B3 O6, C'
_cod_database_code               1517106
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517107
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H8 B3 O3, C8 H4'
_chemical_formula_sum            'C8 H4 B3 O3'
_chemical_formula_weight         380.77
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90.0140
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.73420
_cell_length_b                   22.32060
_cell_length_c                   3.69090
_cell_volume                     2943.894
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.859
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             780
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            PPy-COF_inc-z_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/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_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        ' B3 O3, C8 H4'
_cod_database_code               1517107
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517108
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H8 B3 O3, C6 H4'
_chemical_formula_sum            'C6 H4 B3 O3'
_chemical_formula_weight         308.71
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90.2590
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.97170
_cell_length_b                   22.41020
_cell_length_c                   3.68680
_cell_volume                     2972.021
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.690
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             636
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            COF-1M_inc-z_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/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_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        ' B3 O3, C6 H4'
_cod_database_code               1517108
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517109
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C60 H24 B6 O12'
_chemical_formula_sum            'C60 H24 B6 O12'
_chemical_formula_weight         1001.65
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 93.8640
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   46.65850
_cell_length_b                   29.04850
_cell_length_c                   3.70520
_cell_volume                     5010.462
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.664
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1020
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            TPCOF-1M_inc-z_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/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_sg_symbol_H-M      'C 2/m'
_cod_database_code               1517109
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517110
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C24 H12 B3 O3'
_chemical_formula_sum            'C24 H12 B3 O3'
_chemical_formula_weight         380.77
_chemical_name_systematic        ?
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.32060
_cell_length_b                   38.66040
_cell_length_c                   6.81950
_cell_volume                     5884.706
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.860
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1560
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            PPy-COF_ser-z_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/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_database_code               1517110