LMucko/crystallography-open-database huggingface dataset:
Low-temperature Na~4~Ti~5~O~12~ from X-ray and neutron powder diffraction data
Avdeev, Maxim; Kholkin, Andrei; Acta Crystallographica Section C 56 (2000) e539–e540; doi:10.1107/S0108270100014839

data_2011660
_publ_section_title
;
 Low-temperature Na~4~Ti~5~O~12~ from X-ray and neutron powder
 diffraction data
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e539
_journal_page_last               e540
_journal_paper_doi               10.1107/S0108270100014839
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na4 Ti5 O12'
_chemical_formula_moiety         'Na4 O12 Ti5'
_chemical_formula_structural     'Na4 O12 Ti5'
_chemical_formula_sum            'Na4 O12 Ti5'
_chemical_formula_weight         522.30
_chemical_melting_point          'unstable above 700\%C'
_chemical_name_common            'Sodium Titanate'
_chemical_name_systematic
;
sodium titanate
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.31997(14)
_cell_length_b                   5.31997(14)
_cell_length_c                   9.5567(3)
_cell_measurement_temperature    295
_cell_volume                     234.238(11)
_computing_cell_refinement       'FULLPROF (Rodriguez-Carvajal, 1990)'
_computing_data_collection       'D/MAX-B (Rigaku, 1992)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff et al., 1996)'
_computing_publication_material
' WINPLOTR (Roisnel & Rodruguez-Carvajal, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku D/MAX-B'
_diffrn_measurement_method       \Q-2\Q
_diffrn_radiation_monochromator  'curved graphite (002)'
_exptl_crystal_density_diffrn    3.710
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.37
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    9
_refine_ls_number_parameters     60
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            qd0006.cif
_cod_data_source_block           I
_cod_original_cell_volume        234.240(10)
_cod_database_code               2011660
A saccharinate-iron(II) complex with a free saccharin molecule present: [Fe(phen)~3~]sac~2~.sacH.6H~2~O
Deng, Robert M. K.; Simon, Sabitha; Dillon, Keith B.; Goeta, Andres E.; Acta Crystallographica, Section C 57 (2001) 04–06; doi:10.1107/S0108270100013093

data_2011683
_publ_section_title
;
A saccharinate-iron(II) complex with a free saccharin molecule present:
[Fe(phen)~3~]sac~2~.sacH.6H~2~O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              04
_journal_page_last               06
_journal_paper_doi               10.1107/S0108270100013093
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Fe (C12 H8 N2)3] (C7 H4 N O3 S)2 , C7 H5 N O3 S , 6H2 O'
_chemical_formula_moiety
'C36 H24 Fe N6 2+ , 2C7 H4 N O3 S - , C7 H5 N O3 S , 6H2 O'
_chemical_formula_sum            'C57 H49 Fe N9 O15 S3'
_chemical_formula_weight         1252.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.873(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.113(4)
_cell_length_b                   19.079(5)
_cell_length_c                   17.227(4)
_cell_measurement_temperature    120(2)
_cell_volume                     5289(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.572
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011683
Sodium scandium arsenate, Na~3~Sc~2~(AsO~4~)~3~
Harrison, William T. A.; Phillips, Mark L. F.; Acta Crystallographica, Section C 57 (2001) 02–03; doi:10.1107/S010827010001372X

data_2011691
_publ_section_title
;
Sodium scandium arsenate, Na~3~Sc~2~(AsO~4~)~3~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              02
_journal_page_last               03
_journal_paper_doi               10.1107/S010827010001372X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Na3 Sc2 (As O4)3'
_chemical_formula_moiety         'Na3 Sc2 (As O4)3'
_chemical_formula_sum            'As3 Na2.88 O12 Sc2'
_chemical_formula_weight         575.64
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.2760(3)
_cell_length_b                   9.2760(3)
_cell_length_c                   22.4640(8)
_cell_measurement_temperature    298
_cell_volume                     1673.9
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.41
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'As3 Na2.88 O12 Sc2 '
_cod_database_code               2011691
Conformational flexibility of tricine as a chelating agent in catena-poly[[(tricinato)copper(II)]-μ-chloro]
Ramos Silva, M.; Paixão, J. A.; Matos Beja, A.; Alte da Veiga, L.; Acta Crystallographica, Section C 57 (2001) 09–11; doi:10.1107/S0108270100014281

data_2011721
_publ_section_title
;
Conformational flexibility of tricine as a chelating agent in
catena-poly[[(tricinato)copper(II)]-\m-chloro]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              09
_journal_page_last               11
_journal_paper_doi               10.1107/S0108270100014281
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl (C6 H12 N O5)]'
_chemical_formula_moiety         'C6 H12 Cl Cu N O5'
_chemical_formula_sum            'C6 H12 Cl Cu N O5'
_chemical_formula_weight         277.16
_chemical_name_common            \m-chloro(tricinato-N,O,O')copper(II)
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8836(12)
_cell_length_b                   20.134(3)
_cell_length_c                   6.089(4)
_cell_measurement_temperature    293(2)
_cell_volume                     912.0(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.019
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2011721
Dichlorobis(glycocyamine-O)copper(II)
Ramos Silva, M.; Paixão, J. A.; Matos Beja, A.; Alte da Veiga, L.; Acta Crystallographica, Section C 57 (2001) 07–08; doi:10.1107/S0108270100013469

data_2011722
_publ_section_title
;
 Dichlorobis(glycocyamine-O)copper(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              07
_journal_page_last               08
_journal_paper_doi               10.1107/S0108270100013469
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl2 (C3 H7 N3 O2)2 ]'
_chemical_formula_moiety         '[Cu Cl2 (C3 H7 N3 O2)2 ]'
_chemical_formula_sum            'C6 H14 Cl2 Cu N6 O4'
_chemical_formula_weight         368.67
_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                 100.250(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.047(4)
_cell_length_b                   12.9533(13)
_cell_length_c                   7.297(2)
_cell_measurement_temperature    293(2)
_cell_volume                     655.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.868
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011722
Novel ONN pincer type copper(II) hydrazide complexes: An investigation on the effect of electronegativity and ring size of heterocyclic hydrazides towards nucleic acid/protein binding, free radical scavenging and cytotoxicity
Palanisamy Sathyadevi; Paramasivam Krishnamoorthy; Rachel R. Butorac; Alan H. Cowley; Nallasamy Dharmaraj; Inorganica Chimica Acta  (2014) 185–194; doi:10.1016/j.ica.2013.09.015

data_1543555
_publ_section_title
;
 Novel ONN pincer type copper(II) hydrazide complexes: An investigation on
 the effect of electronegativity and ring size of heterocyclic hydrazides
 towards nucleic acid/protein binding, free radical scavenging and
 cytotoxicity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              185
_journal_page_last               194
_journal_paper_doi               10.1016/j.ica.2013.09.015
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C11 H11 Cl Cu N4 O3'
_chemical_formula_weight         346.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.330(2)
_cell_angle_beta                 76.717(2)
_cell_angle_gamma                82.163(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7107(6)
_cell_length_b                   8.6088(7)
_cell_length_c                   10.1043(8)
_cell_volume                     646.55(9)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_exptl_absorpt_coefficient_mu    1.908
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             350
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2755
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0945
_cod_data_source_file            ICA-2014-409B-185-194.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No atomic coordinates in the paper nor in the
supplementary material - only the PLATON checkCIF
was provided - a dummy atom was added

 The dummy atom was replaced by unknown values. This is the
 standard way of marking entries in the COD that do not contain
 coordinates.

 Antanas Vaitkus,
 2016-12-06

The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.015' was
changed to '10.1016/j.ica.2013.09.015'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_database_code               1543555
Hexagonal high-temperature form of AlPO~4~ tridymite, from X-ray powder data
Graetsch, Heribert A.; Acta Crystallographica, Section C 57 (2001) 665–667; doi:10.1107/S0108270101005133

data_2012011
_publ_section_title
;
Hexagonal high-temperature form of AlPO~4~ tridymite, from X-ray powder data
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              665
_journal_page_last               667
_journal_paper_doi               10.1107/S0108270101005133
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Al P O4'
_chemical_formula_moiety         'Al P O4'
_chemical_formula_structural     'Al P O4'
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.95
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.0976(3)
_cell_length_b                   5.0976(3)
_cell_length_c                   8.3441(4)
_cell_measurement_temperature    593
_cell_volume                     187.77(2)
_diffrn_ambient_temperature      593
_exptl_crystal_density_diffrn    2.1570(10)
_cod_database_code               2012011
Hexagonal high-temperature form of AlPO~4~ tridymite, from X-ray powder data
Graetsch, Heribert A.; Acta Crystallographica, Section C 57 (2001) 665–667; doi:10.1107/S0108270101005133

data_2012012
_publ_section_title
;
Hexagonal high-temperature form of AlPO~4~ tridymite, from X-ray powder data
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              665
_journal_page_last               667
_journal_paper_doi               10.1107/S0108270101005133
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Al P O4'
_chemical_formula_moiety         'Al P O4'
_chemical_formula_structural     'Al P O4'
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.95
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.0976(3)
_cell_length_b                   5.0976(3)
_cell_length_c                   8.3441(4)
_cell_measurement_temperature    593
_cell_volume                     187.77(2)
_diffrn_ambient_temperature      593
_exptl_crystal_density_diffrn    2.1570(10)
_cod_database_code               2012012
Polymorphism in pentacene
Mattheus, Christine C.; Dros, Anne B.; Baas, Jacob; Meetsma, Auke; de Boer, Jan L.; Palstra, Thomas T. M.; Acta Crystallographica Section C 57 (2001) 939–941; doi:10.1107/S010827010100703X

data_2012158
_publ_section_title
;
 Polymorphism in pentacene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              939
_journal_page_last               941
_journal_paper_doi               10.1107/S010827010100703X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C22 H14'
_chemical_formula_sum            'C22 H14'
_chemical_formula_weight         278.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.978(3)
_cell_angle_beta                 88.136(3)
_cell_angle_gamma                84.415(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2390(10)
_cell_length_b                   7.6360(10)
_cell_length_c                   14.330(2)
_cell_measurement_temperature    90
_cell_volume                     661.94(17)
_diffrn_ambient_temperature      90.0(10)
_exptl_crystal_density_diffrn    1.396
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2012158
Li~2~AlB~5~O~10~
He, Meng; Li, Hui; Chen, Xiaolong; Xu, Yanping; Xu, Tao; Acta Crystallographica, Section C: Crystal Structure Communications 57 (2001) 1010–1011; doi:10.1107/S0108270101006205

data_2012178
_publ_section_title
;
 Li~2~AlB~5~O~10~
;
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1010
_journal_page_last               1011
_journal_paper_doi               10.1107/S0108270101006205
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Li2 AlB5 O10 '
_chemical_formula_moiety         'Al B5 Li2 O10'
_chemical_formula_sum            'Al B5 Li2 O10'
_chemical_formula_weight         254.91
_chemical_name_systematic        'Lithium Aluminum Boron Oxide (2/1/5/10)'
_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                 90.7020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0402(4)
_cell_length_b                   14.9404(8)
_cell_length_c                   7.0433(4)
_cell_measurement_temperature    295(2)
_cell_volume                     740.78(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.286
_refine_ls_R_factor_all          0.034
_cod_depositor_comments
;
 Copying additional information from entry 1100061 that is
 now marked as a duplicate of this entry. The copied information
 consists of the _chemical_name_systematic and _refine_ls_R_factor_all
 data items and the _atom_type loop. The _atom_site_type_symbol data
 item values were changed to match those of the _atom_type_symbol
 data item.

 Antanas Vaitkus,
 2017-01-11

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012178
X-ray powder structure of a new two-dimensional nickel(II) coordination polymer with pyrazine-2,3,5,6-tetracarboxylic acid
Alfonso, Montserrat; Neels, Antonia; Stoeckli-Evans, Helen; Acta Crystallographica Section C 57 (2001) 1144–1146; doi:10.1107/S010827010101068X

data_2012280
_publ_section_title
;
 X-ray powder structure of a new two-dimensional nickel(II)
 coordination polymer with pyrazine-2,3,5,6-tetracarboxylic acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1144
_journal_page_last               1146
_journal_paper_doi               10.1107/S010827010101068X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C8 N2 O8) (H2 O)2 ] [Ni (H2 O)4]'
_chemical_formula_moiety         'C8 H4 N2 Ni O8 , H8 Ni O4'
_chemical_formula_structural     '[Ni (C8 N2 O8) (H2 O)2 ] [Ni (H2 O)4]'
_chemical_formula_sum            'C8 H12 N2 Ni2 O14'
_chemical_formula_weight         477.5
_chemical_name_systematic
;
poly[diaquanickel(II)-\m-(pyrazine-2,3,5,6-tetracarboxylato)-
tetraaquanickel(II)
;
_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                85.922(3)
_cell_angle_beta                 84.242(4)
_cell_angle_gamma                61.818(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9892(3)
_cell_length_b                   7.169(4)
_cell_length_c                   8.2106(3)
_cell_measurement_temperature    295(2)
_cell_volume                     360.7(2)
_computing_cell_refinement       'EXPO (Altomare et al., 1997)'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1995)'
_computing_data_reduction        EXPO
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  GSAS
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 1994)'
_computing_structure_solution    'EXPO and SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Rigaku model?'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.10
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.30
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    57
_refine_ls_number_parameters     50
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef 'profile intensities'
_refine_ls_weighting_details     1/[y(obs)]^1/2^
_refine_ls_weighting_scheme      calc
_cod_data_source_file            sk1451.cif
_cod_data_source_block           I
_cod_original_cell_volume        360.650(10)
_cod_database_code               2012280