LMucko/crystallography-open-database huggingface dataset:
A new family of ferroelectric materials: Me2Nb4O11 (Me = Na and Ag)
Masó, Nahum; West, Anthony R.; Journal of Materials Chemistry 20 (2010) 2082–; doi:10.1039/b921115b

data_7212163
_publ_section_title
;
 A new family of ferroelectric materials: Me2Nb4O11 (Me = Na and Ag)
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2082
_journal_paper_doi               10.1039/b921115b
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'Na2 Nb4 O11'
_chemical_formula_weight         593.59
_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                90.0
_cell_angle_beta                 106.1765(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.84273(13)
_cell_length_b                   6.16644(6)
_cell_length_c                   12.75239(14)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1
_cell_volume                     818.880(16)
_computing_cell_refinement       'GSAS+EXPGUI (Larson & Von Dreele 2001)'
_computing_publication_material  'GSAS+EXPGUI (Larson & Von Dreele 2001)'
_computing_structure_refinement  'GSAS+EXPGUI (Larson & Von Dreele 2001)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Stoe StadiP'
_diffrn_measurement_method       Transmission
_diffrn_radiation_monochromator  'Curved Ge(111)'
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.540560
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_theta_max         50
_exptl_crystal_density_diffrn    4.815
_refine_ls_goodness_of_fit_all   1.72
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         433
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.16
_refine_ls_shift/su_mean         0.04
_refine_ls_wR_factor_ref         0.1001
_cod_data_source_file            b921115b.txt
_cod_data_source_block           Na2Nb4O11_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26 (114
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (209 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        818.880(14)
_cod_database_code               7212163
A new family of ferroelectric materials: Me2Nb4O11 (Me = Na and Ag)
Masó, Nahum; West, Anthony R.; Journal of Materials Chemistry 20 (2010) 2082–; doi:10.1039/b921115b

data_7212164
_publ_section_title
;
 A new family of ferroelectric materials: Me2Nb4O11 (Me = Na and Ag)
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2082
_journal_paper_doi               10.1039/b921115b
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'Ag2 Nb4 O11'
_chemical_formula_weight         763.35
_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                90.0
_cell_angle_beta                 106.1830(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.76422(11)
_cell_length_b                   6.20097(5)
_cell_length_c                   12.85819(13)
_cell_volume                     824.259(15)
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_theta_max         50
_exptl_crystal_density_diffrn    6.151
_refine_ls_goodness_of_fit_all   1.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         434
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.25
_refine_ls_shift/su_mean         0.04
_refine_ls_wR_factor_ref         0.0928
_cod_data_source_file            b921115b.txt
_cod_data_source_block           Ag2Nb4O11_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26 (78
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (91 time).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        824.258(12)
_cod_database_code               7212164
Efficient microwave-assisted hydrothermal synthesis of CuO sea urchin-like architectures via a mesoscale self-assembly
Volanti, Diogo P.; Orlandi, Marcelo O.; Andrés, Juan; Longo, Elson; CrystEngComm 12 (2010) 1696–; doi:10.1039/b922978g

data_7212242
_publ_section_title
;
 Efficient microwave-assisted hydrothermal synthesis of CuO sea
 urchin-like architectures via a mesoscale self-assembly
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1696
_journal_paper_doi               10.1039/b922978g
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source
;
Tenorite - synthetic from Na2 C O3 flux at 1173 K for 20 h, slowly
cooled
;
_chemical_formula_structural     'Cu O'
_chemical_formula_sum            'Cu O'
_chemical_formula_weight         79.549
_chemical_name_mineral           Tenorite
_chemical_name_systematic        'Copper Oxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             1986/09/23
_audit_update_record             2000/07/15
_cell_angle_alpha                90.
_cell_angle_beta                 99.54(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.6837(5)
_cell_length_b                   3.4226(5)
_cell_length_c                   5.1288(6)
_cell_volume                     81.080(18)
_exptl_crystal_density_meas      6.45
_refine_ls_R_factor_all          0.032
_cod_data_source_file            b922978g.txt
_cod_data_source_block           16025-ICSD
_cod_original_cell_volume        81.08
_cod_original_formula_sum        'Cu1 O1'
_cod_database_code               7212242
On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding.
Longo, Valéria Moraes; das Graça Sampaio Costa, Maria; Zirpole Simões, Alexandre; Rosa, Ieda Lúcia Viana; Santos, Carlos Oliveira Paiva; Andrés, Juan; Longo, Elson; Varela, José Arana; Physical chemistry chemical physics : PCCP 12 (2010) 7566–7579; doi:10.1039/b923281h

data_7212245
_publ_section_title
;
 On the photoluminescence behavior of samarium-doped strontium titanate
 nanostructures under UV light. A structural and electronic understanding.
;
_journal_issue                   27
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              7566
_journal_page_last               7579
_journal_paper_doi               10.1039/b923281h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_structural     'Sr (Ti O3)'
_chemical_formula_sum            'O3 Sr Ti'
_chemical_name_mineral           Tausonite
_chemical_name_systematic        'Strontium Titanate'
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             1989/06/19
_audit_update_record             1999/01/19
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   3.905
_cell_length_b                   3.905
_cell_length_c                   3.905
_cell_volume                     59.547
_cod_data_source_file            b923281h.txt
_cod_data_source_block           65088-ICSD
_cod_original_cell_volume        59.55
_cod_original_formula_sum        'O3 Sr1 Ti1'
_cod_database_code               7212245
Revised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E
Dittrich, Birger; Bond, Charles S.; Kalinowski, Roman; Spackman, M. A.; Jayatilaka, Dylan; CrystEngComm 12 (2010) 2419–; doi:10.1039/c001072c

data_7212498
_publ_section_title
;
 Revised electrostatics from invariom refinement of the 18-residue
 peptaibol antibiotic trichotoxin A50E
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2419
_journal_paper_doi               10.1039/c001072c
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_compound_source        'Trichoderma Viride'
_chemical_formula_moiety
'C78 H136 N20 O21, C78 H136 N20 O21, N C2 H3, O3.5'
_chemical_formula_sum            'C158 H275 N41 O45.5'
_chemical_formula_weight         3477.21
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2010-01-14T16:14:02-00:00
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                95.77(5)
_cell_angle_beta                 98.07(5)
_cell_angle_gamma                99.45(5)
_cell_formula_units_Z            1.0
_cell_length_a                   9.490(9)
_cell_length_b                   16.85(2)
_cell_length_c                   31.68(3)
_cell_measurement_temperature    150
_cell_volume                     4908(9)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.6883
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             1874.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.3171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2097
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))
where
calc w2 = 1/[s^2^(Fo^2^) + (0.07 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                10715
_reflns_number_total             14153
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c001072c.txt
_cod_data_source_block           1m24
_cod_original_cell_volume        4908(8)
_cod_database_code               7212498
Low temperature/high pressure polymorphism in dl-cysteine
Minkov, Vasily S.; Tumanov, Nikolay A.; Cabrera, Raul Quesada; Boldyreva, Elena V.; CrystEngComm 12 (2010) 2551–; doi:10.1039/c003617j

data_7212681
_publ_section_title
;
 Low temperature/high pressure polymorphism in dl-cysteine
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              2551
_journal_paper_doi               10.1039/c003617j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C3 H7 N O2 S'
_chemical_formula_sum            'C3 H7 N O2 S'
_chemical_formula_weight         121.17
_chemical_name_common            DL-cysteine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.808(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.6352(4)
_cell_length_b                   4.9435(2)
_cell_length_c                   12.8853(5)
_cell_measurement_pressure       850000
_cell_measurement_temperature    293
_cell_volume                     521.57(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         850000
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.70007
_diffrn_source                   synchrotron
_diffrn_source_type              'SNBL ESRF'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_preparation       'powder sample'
_pd_char_colour                  white
_pd_char_particle_morphology     plate
_refine_ls_goodness_of_fit_all   0.1443
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_restraints     35
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c003617j.txt
_cod_data_source_block           DLCYS85_publ
_cod_database_code               7212681
Low temperature/high pressure polymorphism in dl-cysteine
Minkov, Vasily S.; Tumanov, Nikolay A.; Cabrera, Raul Quesada; Boldyreva, Elena V.; CrystEngComm 12 (2010) 2551–; doi:10.1039/c003617j

data_7212682
_publ_section_title
;
 Low temperature/high pressure polymorphism in dl-cysteine
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              2551
_journal_paper_doi               10.1039/c003617j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C3 H7 N O2 S'
_chemical_formula_sum            'C3 H7 N O2 S'
_chemical_formula_weight         121.17
_chemical_name_common            DL-cysteine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.849(25)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.712(5)
_cell_length_b                   4.9755(20)
_cell_length_c                   13.107(6)
_cell_measurement_pressure       250000
_cell_measurement_temperature    293
_cell_volume                     538.0(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         250000
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.70007
_diffrn_source                   synchrotron
_diffrn_source_type              'SNBL ESRF'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_preparation       'powder sample'
_pd_char_colour                  white
_pd_char_particle_morphology     plate
_refine_ls_goodness_of_fit_all   0.2005
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_restraints     35
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c003617j.txt
_cod_data_source_block           DLCYS25_publ
_cod_original_cell_volume        538.0(4)
_cod_database_code               7212682
Structure elucidation of the unprecedented asymmetric bis-chelate complex [Pd(1,3-bis(di(o-methoxy-m-methylphenyl)phosphino)propane)2]2+ in the solid state and in solution.
Mooibroek, Tiddo J.; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11027–11034; doi:10.1039/c0dt00699h

data_7026787
_publ_section_title
;
 Structure elucidation of the unprecedented asymmetric bis-chelate complex
 [Pd(1,3-bis(di(o-methoxy-m-methylphenyl)phosphino)propane)2]2+ in the
 solid state and in solution.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11027
_journal_page_last               11034
_journal_paper_doi               10.1039/c0dt00699h
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C70 H84 O8 P4 Pd, C7 H7.80 O3.40 S, C6.46 H7.73 O0.13, C7 H7 O3 S, H2 O'
_chemical_formula_sum            'C90.46 H108.53 O15.53 P4 Pd S2'
_chemical_formula_weight         1738.86
_chemical_name_systematic        ?
_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'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                65.3220
_cell_angle_beta                 83.6920
_cell_angle_gamma                69.4520
_cell_formula_units_Z            2
_cell_length_a                   14.6603(1)
_cell_length_b                   17.0421(1)
_cell_length_c                   20.0826(2)
_cell_measurement_temperature    150
_cell_volume                     4265.20(6)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1827
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            c0dt00699h.txt
_cod_data_source_block           s4109a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7026787
Structure elucidation of the unprecedented asymmetric bis-chelate complex [Pd(1,3-bis(di(o-methoxy-m-methylphenyl)phosphino)propane)2]2+ in the solid state and in solution.
Mooibroek, Tiddo J.; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11027–11034; doi:10.1039/c0dt00699h

data_7026788
_publ_section_title
;
 Structure elucidation of the unprecedented asymmetric bis-chelate complex
 [Pd(1,3-bis(di(o-methoxy-m-methylphenyl)phosphino)propane)2]2+ in the
 solid state and in solution.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11027
_journal_page_last               11034
_journal_paper_doi               10.1039/c0dt00699h
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C70 H84 O16 P4 Pd, 3(C7 H8), 2(C7 H7 O3 S)'
_chemical_formula_sum            'C105 H122 O22 P4 Pd S2'
_chemical_formula_weight         2030.47
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 100.402(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8808(2)
_cell_length_b                   31.3291(6)
_cell_length_c                   23.2684(3)
_cell_measurement_temperature    150
_cell_volume                     9952.5(3)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             4264
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            c0dt00699h.txt
_cod_data_source_block           s4222a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7026788