LMucko/crystallography-open-database huggingface dataset:
Single crystal growth and structural characterization of iron telluride doped with chromium and zinc'
Pawel Zajdel; Iza Kruk; To be published in Journal of Crystal Growth  () –; doi:

data_3000034
_publ_section_title
;

 Single crystal growth and structural characterization of iron telluride

 doped with chromium and zinc'

;
_journal_name_full               'To be published in Journal of Crystal Growth'
_chemical_formula_sum            'Fe2.14 Te2'
_chemical_name_common            '\b-iron telluride'
_chemical_name_systematic
;

 \b-iron telluride

;
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.8190(2)
_cell_length_b                   3.8190(2)
_cell_length_c                   6.2726(8)
_cell_measurement_temperature    293(2)
_cell_volume                     91.484(13)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0427
_cod_database_code               3000034
_cod_hold_until_date             2014-05-18
Single crystal growth and structural characterization of iron telluride doped with chromium and zinc'
Pawel Zajdel; Iza Kruk; To be published in Journal of Crystal Growth  () –; doi:

data_3000035
_publ_section_title
;

 Single crystal growth and structural characterization of iron telluride

 doped with chromium and zinc'

;
_journal_name_full               'To be published in Journal of Crystal Growth'
_chemical_formula_sum            'Fe2.09 Te2'
_chemical_name_common            '\b-iron telluride'
_chemical_name_systematic
;

 \b-iron telluride

;
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.82440(10)
_cell_length_b                   3.82440(10)
_cell_length_c                   6.2902(2)
_cell_measurement_temperature    293(2)
_cell_volume                     92.001(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0456
_cod_database_code               3000035
_cod_hold_until_date             2014-05-18
Single crystal growth and structural characterization of iron telluride doped with chromium and zinc'
Pawel Zajdel; Iza Kruk; To be published in Journal of Crystal Growth  () –; doi:

data_3000036
_publ_section_title
;

 Single crystal growth and structural characterization of iron telluride

 doped with chromium and zinc'

;
_journal_name_full               'To be published in Journal of Crystal Growth'
_chemical_formula_sum            'Fe2.18 Te2'
_chemical_name_common            '\b-iron telluride'
_chemical_name_systematic
;

 iron telluride - beta

;
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.82750(10)
_cell_length_b                   3.82750(10)
_cell_length_c                   6.2790(3)
_cell_measurement_temperature    288(2)
_cell_volume                     91.986(6)
_diffrn_ambient_temperature      288(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0616
_cod_database_code               3000036
_cod_hold_until_date             2014-05-18
Single crystal growth and structural characterization of iron telluride doped with chromium and zinc'
Pawel Zajdel; Iza Kruk; To be published in Journal of Crystal Growth  () –; doi:

data_3000037
_publ_section_title
;

 Single crystal growth and structural characterization of iron telluride

 doped with chromium and zinc'

;
_journal_name_full               'To be published in Journal of Crystal Growth'
_chemical_formula_sum            'Fe2.18 Te2'
_chemical_name_common            'iron telluride'
_chemical_name_systematic
;

\b - iron telluride 

;
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.82410(10)
_cell_length_b                   3.82410(10)
_cell_length_c                   6.2790(2)
_cell_measurement_temperature    293(2)
_cell_volume                     91.822(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_R_factor_all          0.0093
_refine_ls_R_factor_gt           0.0089
_refine_ls_wR_factor_gt          0.0208
_refine_ls_wR_factor_ref         0.0208
_cod_database_code               3000037
_cod_hold_until_date             2014-05-18
Single crystal growth and structural characterization of iron telluride doped with chromium and zinc'
Pawel Zajdel; Iza Kruk; To be published in Journal of Crystal Growth  () –; doi:

data_3000038
_publ_section_title
;

 Single crystal growth and structural characterization of iron telluride

 doped with chromium and zinc'

;
_journal_name_full               'To be published in Journal of Crystal Growth'
_chemical_formula_sum            'Fe2.14 Te2'
_chemical_name_common            'iron telluride'
_chemical_name_systematic
;

\b - iron telluride 

;
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.82740(10)
_cell_length_b                   3.82740(10)
_cell_length_c                   6.2918(5)
_cell_measurement_temperature    293(2)
_cell_volume                     92.169(8)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0607
_cod_database_code               3000038
_cod_hold_until_date             2014-05-18
Single crystal growth and structural characterization of iron telluride doped with chromium and zinc'
Pawel Zajdel; Iza Kruk; To be published in Journal of Crystal Growth  () –; doi:

data_3000039
_publ_section_title
;

 Single crystal growth and structural characterization of iron telluride

 doped with chromium and zinc'

;
_journal_name_full               'To be published in Journal of Crystal Growth'
_chemical_formula_sum            'Fe2.1 Te2'
_chemical_name_common            'iron telluride'
_chemical_name_systematic
;

\b - iron telluride 

;
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.82470(10)
_cell_length_b                   3.82470(10)
_cell_length_c                   6.2884(2)
_cell_measurement_temperature    293(2)
_cell_volume                     91.989(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0367
_cod_database_code               3000039
_cod_hold_until_date             2014-05-18
On the crystal structure and thermal decomposition of ammonium-iron(III) bis(hydrogenphosphate).
Alfonso, Belén F; Blanco, Jesús A; Fernández-Díaz, Maria Teresa; Trobajo, Camino; Khainakov, Sergei A.; García, José R; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1791–1796; doi:10.1039/b912427f

data_7024191
_publ_section_title
;
 On the crystal structure and thermal decomposition of ammonium-iron(III)
 bis(hydrogenphosphate).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1791
_journal_page_last               1796
_journal_paper_doi               10.1039/b912427f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'D6 Fe3 O24 P6, D4 N, D8 N2'
_chemical_formula_sum            'D18 Fe3 N3 O24 P6'
_chemical_formula_weight         815.58
_chemical_name_systematic        'ammonium-iron(III) bis(hydrogenphosphate)'
_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                64.5802(4)
_cell_angle_beta                 70.3127(4)
_cell_angle_gamma                69.5733(4)
_cell_formula_units_Z            1
_cell_length_a                   7.11830(3)
_cell_length_b                   8.83828(4)
_cell_length_c                   9.46407(4)
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      160.0
_cell_measurement_theta_min      5.0
_cell_volume                     491.494(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      50(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.593613
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             0.0
_refine_ls_goodness_of_fit_all   0.93
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_number_total             1971
_cod_data_source_file            b912427f.txt
_cod_data_source_block           FEND450K
_cod_original_cell_volume        491.495(4)
_cod_database_code               7024191
On the crystal structure and thermal decomposition of ammonium-iron(III) bis(hydrogenphosphate).
Alfonso, Belén F; Blanco, Jesús A; Fernández-Díaz, Maria Teresa; Trobajo, Camino; Khainakov, Sergei A.; García, José R; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1791–1796; doi:10.1039/b912427f

data_7024192
_publ_section_title
;
 On the crystal structure and thermal decomposition of ammonium-iron(III)
 bis(hydrogenphosphate).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1791
_journal_page_last               1796
_journal_paper_doi               10.1039/b912427f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'Fe O7 P2, N'
_chemical_formula_sum            'Fe N O7 P2'
_chemical_formula_weight         243.80
_chemical_name_systematic        'ammonium-iron(III) diphosphate'
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.887(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.5219(2)
_cell_length_b                   10.0018(3)
_cell_length_c                   8.2729(2)
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      140.0
_cell_measurement_theta_min      10.0
_cell_volume                     598.62(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_exptl_absorpt_coefficient_mu    25.432
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476.0
_refine_ls_goodness_of_fit_all   2.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_shift/su_max          0.19
_refine_ls_shift/su_mean         0.03
_reflns_number_total             2422
_cod_data_source_file            b912427f.txt
_cod_data_source_block           NH4FeP2O7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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               7024192
A one-pot method to grow pyrochlore H4Nb2O7-octahedron-based photocatalyst
Wu, Jianjun; Li, Jiangtian; Lü, Xujie; Zhang, Linlin; Yao, Jiyong; Zhang, Fuxiang; Huang, Fuqiang; Xu, Fangfang; Journal of Materials Chemistry 20 (2010) 1942–; doi:10.1039/b919594g

data_7212095
_publ_section_title
;
 A one-pot method to grow pyrochlore H4Nb2O7-octahedron-based
 photocatalyst
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1942
_journal_paper_doi               10.1039/b919594g
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'Nb2 O7'
_chemical_formula_weight         297.800
_space_group_IT_number           227
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             09-06-15
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             09-06-15
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   10.5690(3)
_cell_length_b                   10.5690
_cell_length_c                   10.5690
_cell_volume                     1180.60(3)
_cod_data_source_file            b919594g.txt
_cod_data_source_block           NBOD_publ
_cod_original_cell_volume        1180.6(1)
_cod_original_sg_symbol_Hall     -F_4vw_2vw_3
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7212095
Coordination chemistry of platinum and palladium in the solid-state: synthesis of imidazole and pyrazole complexes.
Adams, Christopher J.; Haddow, Mairi F.; Hughes, Robert J. I.; Kurawa, Mukhtar A.; Orpen, A. Guy; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3714–3724; doi:10.1039/b919665j

data_7024635
_publ_section_title
;
 Coordination chemistry of platinum and palladium in the solid-state:
 synthesis of imidazole and pyrazole complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3714
_journal_page_last               3724
_journal_paper_doi               10.1039/b919665j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '2(C3 H5 N2), Cl4 Pt'
_chemical_formula_sum            'C6 H10 Cl4 N4 Pt'
_chemical_formula_weight         475.06
_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                110.2813(19)
_cell_angle_beta                 96.859(2)
_cell_angle_gamma                64.110(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0225(3)
_cell_length_b                   7.6375(3)
_cell_length_c                   6.7148(3)
_cell_volume                     303.69(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020011
_pd_meas_2theta_range_max        40.00000
_pd_meas_2theta_range_min        5.10000
_pd_meas_number_of_points        1746
_pd_proc_2theta_range_inc        0.020011
_pd_proc_2theta_range_max        40.0885
_pd_proc_2theta_range_min        5.1885
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        8.6344
_pd_proc_ls_prof_wR_expected     6.8111
_pd_proc_ls_prof_wR_factor       10.8631
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     24
_refine_ls_number_reflns         126
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.8426
_cod_data_source_file            b919665j.txt
_cod_data_source_block           5
_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_original_formula_sum        ' C6 H10 Cl4 N4 Pt '
_cod_database_code               7024635
_pd_proc_ls_prof_cr_factor       16.3119
_pd_proc_ls_prof_cwr_factor      17.2363
_pd_proc_ls_prof_cwr_expected    10.8070
_pd_proc_ls_prof_chi2            2.5438
_pd_proc_ls_prof_echi2           2.7446
Coordination chemistry of platinum and palladium in the solid-state: synthesis of imidazole and pyrazole complexes.
Adams, Christopher J.; Haddow, Mairi F.; Hughes, Robert J. I.; Kurawa, Mukhtar A.; Orpen, A. Guy; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3714–3724; doi:10.1039/b919665j

data_7024636
_publ_section_title
;
 Coordination chemistry of platinum and palladium in the solid-state:
 synthesis of imidazole and pyrazole complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3714
_journal_page_last               3724
_journal_paper_doi               10.1039/b919665j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '2(C3 H5 N2), Pt Cl4'
_chemical_formula_sum            'C6 H10 Cl4 N4 Pt'
_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                66.635(3)
_cell_angle_beta                 127.557(3)
_cell_angle_gamma                105.595(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5229(2)
_cell_length_b                   7.0222(3)
_cell_length_c                   7.3333(3)
_cell_measurement_temperature    293
_cell_volume                     319.18(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.019691
_pd_meas_2theta_range_max        40.01000
_pd_meas_2theta_range_min        5.09800
_pd_meas_number_of_points        1775
_pd_proc_2theta_range_inc        0.019691
_pd_proc_2theta_range_max        40.0100
_pd_proc_2theta_range_min        5.0980
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        19.6585
_pd_proc_ls_prof_wR_expected     7.5956
_pd_proc_ls_prof_wR_factor       24.0424
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     20
_refine_ls_number_reflns         130
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            19.0857
_cod_data_source_file            b919665j.txt
_cod_data_source_block           10
_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               7024636
_pd_proc_ls_prof_cr_factor       33.8945
_pd_proc_ls_prof_cwr_factor      34.4380
_pd_proc_ls_prof_cwr_expected    10.8798
_pd_proc_ls_prof_chi2            10.0192
_pd_proc_ls_prof_echi2           10.2303