LMucko/crystallography-open-database huggingface dataset:
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104614
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H26 N3 O2 P'
_chemical_formula_sum            'C17 H26 N3 O2 P'
_chemical_formula_weight         335.4
_chemical_name_systematic
;
N-Benzoyl-N',N"-bis(piperidine)phosphoric triamide
;
_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                90.0
_cell_angle_beta                 106.339
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.127
_cell_length_b                   10.928
_cell_length_c                   22.186
_cell_measurement_reflns_used    824
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      3
_cell_volume                     3519.404
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_cod_data_source_file            bk5088.cif
_cod_data_source_block           LARTOO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
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 
;
_cod_original_cell_volume        3519.4(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2104614
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104615
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C26 H24 Fe N6 Se2, 2(C2 H6 O)'
_chemical_formula_sum            'C30 H36 Fe N6 O2 Se2'
_chemical_formula_weight         726.43
_chemical_name_systematic
;
catena-[tetrakis(mu(2)-1,2-bis(4-pyridyl)ethane)-tetrakis(isoselenocyanato)-
di(iron(ii) bis(ethanol) clathrate]
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2660(5)
_cell_length_b                   16.8460(7)
_cell_length_c                   16.7030(8)
_cell_measurement_temperature    296.1
_cell_volume                     3732.8(3)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1368.00
_cod_data_source_file            bk5088.cif
_cod_data_source_block           DELJEK
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum        'C30 H36 Fe N6 O2 Se2 '
_cod_database_code               2104615
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104616
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'C10 H8 F6 O4 Pt'
_chemical_formula_weight         501.24
_chemical_name_systematic
;
cis-bis(1,1,1-Trifluoro-2,4-pentadionato)platinum(ii)
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.99(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.6688(17)
_cell_length_b                   19.130(10)
_cell_length_c                   15.883(9)
_cell_measurement_temperature    293
_cell_volume                     1392.6(12)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_cod_data_source_file            bk5088.cif
_cod_data_source_block           DIFGIJ
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               2104616
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104617
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C35 H32 Cu2 Mg N4 O10, (C H4 O)'
_chemical_formula_sum            'C36 H36 Cu2 Mg N4 O11'
_chemical_formula_weight         852.1
_chemical_name_systematic
;
mu(2)-N-(3-Carboxysalicylidene)-N'-(salicylaldehyde)-
(1,2-ethylenediamine-N,N',O,O,O',O'-aqua-(methanol)-di-copper(ii)-
magnesium methanol solvate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.816(2)
_cell_length_b                   15.599(3)
_cell_length_c                   19.642(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3583.2(12)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_cod_data_source_file            bk5088.cif
_cod_data_source_block           NIMPOP
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
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 
;
_cod_original_cell_volume        3583.4(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               2104617
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104618
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C44 H50 N2 O4 Ti'
_chemical_formula_sum            'C44 H50 N2 O4 Ti'
_chemical_formula_weight         718.8
_chemical_name_systematic
;
bis(4-Adamantylphenoxy)-bis(2-pyridylmethoxy)-titanium
;
_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                90.0
_cell_angle_beta                 98.278
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   25.844
_cell_length_b                   13.221(8)
_cell_length_c                   12.663(8)
_cell_measurement_reflns_used    469
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      18.66
_cell_measurement_theta_min      2.30
_cell_volume                     4282(4)
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       rods
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_cod_data_source_file            bk5088.cif
_cod_data_source_block           CIBKAA
_cod_original_cell_volume        4282(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2104618
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104619
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'C14 H26 Cu N4'
_chemical_formula_weight         313.93
_chemical_melting_point          148
_chemical_name_systematic
;
bis(2-Methylamino-4-methylimino-2-pentene)copper(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.978(1)
_cell_length_b                   12.653(1)
_cell_length_c                   10.363(1)
_cell_measurement_temperature    295
_cell_volume                     1570.6(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_colour            Dark
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       Prism
_exptl_crystal_F_000             668
_cod_data_source_file            bk5088.cif
_cod_data_source_block           TIZZAE
_cod_original_cell_volume        1570.6(3)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C14 H26 N4 Cu'
_cod_database_code               2104619
Octahedral tilt twinning and compositional modulation in NaLaMgWO~6~
King, Graham; Garcia-Martin, Susana; Woodward, Patrick M.; Acta Crystallographica Section B 65 (2009) 676–683; doi:10.1107/S0108768109032728

data_2104629
_publ_section_title
;
 Octahedral tilt twinning and compositional modulation in NaLaMgWO~6~
;
_journal_coeditor_code           HW5005
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              676
_journal_page_last               683
_journal_paper_doi               10.1107/S0108768109032728
_journal_volume                  65
_journal_year                    2009
_cod_data_source_file            hw5005.cif
_cod_data_source_block           global
_cod_database_code               2104629
Polysomatic apatites
Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.; Acta Crystallographica Section B 66 (2010) 1–16; doi:10.1107/S0108768109053981

data_2104666
_publ_section_title
;
 Polysomatic apatites
;
_journal_coeditor_code           BK5091
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               16
_journal_paper_doi               10.1107/S0108768109053981
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Ge9 O33 Pb15'
_chemical_formula_weight         4289.47
_space_group_IT_number           143
_symmetry_cell_setting           hexagonal
_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            1
_cell_length_a                   10.228870(10)
_cell_length_b                   10.228870(10)
_cell_length_c                   10.66337(2)
_cell_volume                     966.230(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS HRPD'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_meas_number_of_points        4540
_pd_meas_scan_method             tof
_pd_proc_ls_prof_R_factor        0.036
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.043
_pd_spec_mounting                'vanadium can with He exchange gas'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_reflns_number_total             2401
_cod_data_source_file            bk5091.cif
_cod_data_source_block           Pb15Ge9O33
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        966.230(3)
_cod_database_code               2104666
Polysomatic apatites
Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.; Acta Crystallographica Section B 66 (2010) 1–16; doi:10.1107/S0108768109053981

data_2104667
_publ_section_title
;
 Polysomatic apatites
;
_journal_coeditor_code           BK5091
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               16
_journal_paper_doi               10.1107/S0108768109053981
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Bi1.5 Ge9 Na1.5 O33 Pb12'
_chemical_formula_weight         4015.825
_space_group_IT_number           143
_symmetry_cell_setting           hexagonal
_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            1
_cell_length_a                   10.13385(3)
_cell_length_b                   10.13385(3)
_cell_length_c                   10.52045(6)
_cell_volume                     935.651(7)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS HRPD'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_meas_number_of_points        4540
_pd_meas_scan_method             tof
_pd_proc_ls_prof_R_factor        0.040
_pd_proc_ls_prof_wR_expected     0.017
_pd_proc_ls_prof_wR_factor       0.040
_pd_spec_mounting                'vanadium can with He exchange gas'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.35
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_reflns_number_total             1124
_cod_data_source_file            bk5091.cif
_cod_data_source_block           Bi1.5Na1.5Pb12Ge9O33
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        935.650(10)
_cod_database_code               2104667
Polysomatic apatites
Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.; Acta Crystallographica Section B 66 (2010) 1–16; doi:10.1107/S0108768109053981

data_2104668
_publ_section_title
;
 Polysomatic apatites
;
_journal_coeditor_code           BK5091
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               16
_journal_paper_doi               10.1107/S0108768109053981
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Bi3 Ge9 Na3 O33 Pb9'
_chemical_formula_weight         3742.181
_space_group_IT_number           143
_symmetry_cell_setting           hexagonal
_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            1
_cell_length_a                   10.08745(3)
_cell_length_b                   10.08745(3)
_cell_length_c                   10.40506(7)
_cell_volume                     916.934(7)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS HRPD'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_meas_number_of_points        4540
_pd_meas_scan_method             tof
_pd_proc_ls_prof_R_factor        0.053
_pd_proc_ls_prof_wR_expected     0.018
_pd_proc_ls_prof_wR_factor       0.045
_pd_spec_mounting                'vanadium can with He exchange gas'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.50
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_reflns_number_total             1100
_cod_data_source_file            bk5091.cif
_cod_data_source_block           Bi3Na3Pb9Ge9O33
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        916.930(10)
_cod_database_code               2104668
Polysomatic apatites
Baikie, Tom; Pramana, Stevin S.; Ferraris, Cristiano; Huang, Yizhong; Kendrick, Emma; Knight, Kevin S.; Ahmad, Zahara; White, T. J.; Acta Crystallographica Section B 66 (2010) 1–16; doi:10.1107/S0108768109053981

data_2104669
_publ_section_title
;
 Polysomatic apatites
;
_journal_coeditor_code           BK5091
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               16
_journal_paper_doi               10.1107/S0108768109053981
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Ca8 Cl3.8 O42.1 Pb12 Si12'
_chemical_formula_weight         3952.35
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.08980(10)
_cell_length_b                   10.08980(10)
_cell_length_c                   13.25060(10)
_cell_volume                     1168.238(19)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS HRPD'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_meas_number_of_points        4540
_pd_meas_scan_method             tof
_pd_proc_ls_prof_R_factor        0.070
_pd_proc_ls_prof_wR_expected     0.017
_pd_proc_ls_prof_wR_factor       0.059
_pd_spec_mounting                'vanadium can with He exchange gas'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.4
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_reflns_number_total             725
_cod_data_source_file            bk5091.cif
_cod_data_source_block           Ca8Pb12Si12O42Cl3.8O0.1
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        1168.240(10)
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               2104669