LMucko/crystallography-open-database huggingface dataset:
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003141
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8775(3)
_cell_length_b                   11.7835(4)
_cell_length_c                   8.2088(4)
_cell_volume                     568.50
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003141
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003142
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8797(3)
_cell_length_b                   11.7827(4)
_cell_length_c                   8.2162(3)
_cell_volume                     569.17
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003142
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003143
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8819(4)
_cell_length_b                   11.7820(6)
_cell_length_c                   8.2294(6)
_cell_volume                     570.30
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003143
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003144
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8808(5)
_cell_length_b                   11.7703(6)
_cell_length_c                   8.2539(5)
_cell_volume                     571.31
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003144
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003145
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8822(4)
_cell_length_b                   11.7813(6)
_cell_length_c                   8.2293(4)
_cell_volume                     570.28
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003145
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003146
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8775(3)
_cell_length_b                   11.7835(4)
_cell_length_c                   8.2088(4)
_cell_volume                     568.50
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003146
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003147
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8797(3)
_cell_length_b                   11.7827(4)
_cell_length_c                   8.2162(3)
_cell_volume                     569.17
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003147
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003148
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8819(4)
_cell_length_b                   11.7820(6)
_cell_length_c                   8.2294(6)
_cell_volume                     570.30
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003148
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003149
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8808(5)
_cell_length_b                   11.7703(6)
_cell_length_c                   8.2539(5)
_cell_volume                     571.31
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003149
Piperidine Nitroxide Radicals with Heterocyclic Ring Substituents. 4-Hydroxy-2,2,6,6-tetramethyl-4-(2-pyridylmethyl 1-oxide)piperidine 1-Oxide
Tomasz A. Olszak; Piotr H. Sobczynski; Andrzej M. Brzozowski; Mieczyslaw J. Grabowski; Krzysztof Gwozdzinski; Acta Crystallographica C 51 (1995) 121–123; doi:10.1107/S0108270194007791

data_2003171
_publ_section_title
;
Piperidine Nitroxide Radicals with Heterocyclic Ring Substituents.
4-Hydroxy-2,2,6,6-tetramethyl-4-(2-pyridylmethyl 1-oxide)piperidine 1-Oxide
;
_journal_coeditor_code           KA1059
_journal_issue                   1
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              121
_journal_page_last               123
_journal_paper_doi               10.1107/S0108270194007791
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H23 N2 O3'
_chemical_formula_weight         279.4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                91.62(1)
_cell_angle_beta                 91.34(2)
_cell_angle_gamma                102.2(2)
_cell_formula_units_Z            2
_cell_length_a                   6.400(1)
_cell_length_b                   10.767(1)
_cell_length_c                   11.203(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      58
_cell_measurement_theta_min      30
_cell_volume                     753.9(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.6602
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.231(1)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          ?
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2003171
7,15,23-Triphenyl-25,26,27-triethylester-2,3,10,11,18,19-hexahomo-3,9,11-trioxacalix[3]arene in a Partial-Cone Conformation
Khrifi, Saad; Guelzim, Abdelhalim; Baert, Francois; Mussrabi, Mamoun; Asfari, Zouhair; Vicens, Jacques; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 153–157; doi:10.1107/s0108270194008036

data_2003172
_publ_section_title
;
 7,15,23-Triphenyl-25,26,27-triethylester-2,3,10,11,18,19-hexahomo-3,9,11-trioxacalix[3]arene
 in a Partial-Cone Conformation
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           PA1110
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              153
_journal_page_last               157
_journal_paper_doi               10.1107/s0108270194008036
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C54 H54 O12'
_chemical_formula_sum            'C54 H54 O12'
_chemical_formula_weight         859.03
_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                69.02(5)
_cell_angle_beta                 80.85(4)
_cell_angle_gamma                70.91(6)
_cell_formula_units_Z            4
_cell_length_a                   16.150(6)
_cell_length_b                   16.842(9)
_cell_length_c                   19.599(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      16
_cell_volume                     4698
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71063
_exptl_absorpt_coefficient_mu    0.83
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          ?
_refine_ls_R_factor_obs          0.059
_refine_ls_wR_factor_obs         0.059
_cod_depositor_comments
;
 Copied multiple data items from entry 2010405.

 Antanas Vaitkus,
 2019-09-17
;
_cod_database_code               2003172
(-)-(S,S)-[alpha]-Phenyl-2-(p-tolylsulfinyl)-3-furanmethanol
R. Retoux; L. Girodier; F. Rouessac; Acta Crystallographica C 51 (1995) 146–148; doi:10.1107/S0108270194006050

data_2003174
_publ_section_title
;
(-)-(S,S)-[alpha]-Phenyl-2-(p-tolylsulfinyl)-3-furanmethanol
;
_journal_coeditor_code           PA1114
_journal_issue                   1
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              146
_journal_page_last               148
_journal_paper_doi               10.1107/S0108270194006050
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H16 O3 S'
_chemical_formula_weight         312.37
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.849(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2513(8)
_cell_length_b                   10.5006(13)
_cell_length_c                   9.3090(8)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      14.1
_cell_volume                     786.37(14)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.205
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.722
_exptl_crystal_size_mid          0.523
_exptl_crystal_size_min          0.323
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.0235(41)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1994)'
_refine_ls_shift/esd_max         -0.004
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003174
_cod_duplicate_entry 2000008
Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene System
Piotr K. Olszewski; Katarzyna Stadnicka; Acta Crystallographica C 51 (1995) 98–103; doi:10.1107/S0108270194007742

data_2003175
_publ_section_title
;
Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene System
;
_journal_coeditor_code           PA1117
_journal_issue                   1
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              98
_journal_page_last               103
_journal_paper_doi               10.1107/S0108270194007742
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C21 H18 N2 O2'
_chemical_formula_structural     'C21 H18 N2 O2'
_chemical_formula_sum            'C21 H18 N2 O2'
_chemical_formula_weight         330.37
_space_group_IT_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                 101.723(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6439(4)
_cell_length_b                   19.5142(7)
_cell_length_c                   10.5033(4)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      8.7
_cell_volume                     1734.74(12)
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.658
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.149
_refine_ls_extinction_coef       0.0136(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_shift/esd_max         0.000
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003175