LMucko/crystallography-open-database huggingface dataset:
Preparation and Characterization of a Stable FeSO4 F-Based Framework for Alkali Ion Insertion Electrodes
Recham, Nadir; Rousse, Gwenaëlle; Sougrati, Moulay T.; Chotard, Jean-Noël; Frayret, Christine; Mariyappan, Sathiya; Melot, Brent C.; Jumas, Jean-Claude; Tarascon, Jean-Marie; Chemistry of Materials 24 (2012) 4363–; doi:10.1021/cm302428w

data_4001702
_publ_section_title
;
 Preparation and Characterization of a Stable FeSO4 F-Based Framework for
 Alkali Ion Insertion Electrodes
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4363
_journal_paper_doi               10.1021/cm302428w
_journal_volume                  24
_journal_year                    2012
_chemical_formula_iupac          'K2 Ni2 S2 O8 F2'
_chemical_formula_sum            'F2 K2 Ni2 O8 S2'
_chemical_formula_weight         425.707
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.88625(5)
_cell_length_b                   6.42081(2)
_cell_length_c                   10.62842(4)
_cell_measurement_temperature    295
_cell_volume                     879.397(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  11BM
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41311
_diffrn_source                   '11BM Argonne'
_exptl_crystal_density_diffrn    3.215
_pd_char_colour                  grey
_pd_meas_2theta_range_inc        0.001000
_pd_meas_2theta_range_max        49.99000
_pd_meas_2theta_range_min        0.50000
_pd_meas_number_of_points        49491
_pd_proc_2theta_range_inc        0.001000
_pd_proc_2theta_range_max        49.9910
_pd_proc_2theta_range_min        0.5010
_pd_proc_ls_prof_R_factor        10.3422
_pd_proc_ls_prof_wR_expected     11.6154
_pd_proc_ls_prof_wR_factor       14.2784
_pd_proc_wavelength              0.413111
_refine_ls_number_constraints    0
_refine_ls_number_parameters     72
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.9665
_cod_data_source_file            cm302428w_si_001.cif
_cod_data_source_block           KNiSO4F
_cod_original_formula_sum        'F2 Ni2 K2 O8 S2'
_cod_database_code               4001702
_pd_proc_ls_prof_cr_factor       22.8772
_pd_proc_ls_prof_cwr_factor      24.2653
_pd_proc_ls_prof_cwr_expected    19.7398
_pd_proc_ls_prof_chi2            1.5111
_pd_proc_ls_prof_echi2           1.5233
Preparation and Characterization of a Stable FeSO4 F-Based Framework for Alkali Ion Insertion Electrodes
Recham, Nadir; Rousse, Gwenaëlle; Sougrati, Moulay T.; Chotard, Jean-Noël; Frayret, Christine; Mariyappan, Sathiya; Melot, Brent C.; Jumas, Jean-Claude; Tarascon, Jean-Marie; Chemistry of Materials 24 (2012) 4363–; doi:10.1021/cm302428w

data_4001703
_publ_section_title
;
 Preparation and Characterization of a Stable FeSO4 F-Based Framework for
 Alkali Ion Insertion Electrodes
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4363
_journal_paper_doi               10.1021/cm302428w
_journal_volume                  24
_journal_year                    2012
_chemical_formula_iupac          'K2 Co2 S2 O8 F2'
_chemical_formula_sum            'Co2 F2 K2 O8 S2'
_chemical_formula_weight         426.187
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.05136(3)
_cell_length_b                   6.496875(17)
_cell_length_c                   10.71796(3)
_cell_measurement_temperature    295
_cell_volume                     908.809(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  11BM
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41311
_diffrn_source                   '11BM Argonne'
_exptl_crystal_density_diffrn    3.115
_pd_meas_2theta_range_inc        0.001000
_pd_meas_2theta_range_max        15.00000
_pd_meas_2theta_range_min        1.00000
_pd_meas_number_of_points        14001
_pd_proc_2theta_range_inc        0.001000
_pd_proc_2theta_range_max        15.0003
_pd_proc_2theta_range_min        1.0003
_pd_proc_ls_prof_R_factor        7.5041
_pd_proc_ls_prof_wR_expected     4.2381
_pd_proc_ls_prof_wR_factor       12.0956
_pd_proc_wavelength              0.413111
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         133
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.2305
_cod_data_source_file            cm302428w_si_002.cif
_cod_data_source_block           KCoSO4F
_cod_original_cell_volume        908.808(4)
_cod_original_formula_sum        'F2 Co2 K2 O8 S2'
_cod_database_code               4001703
_pd_proc_ls_prof_cr_factor       10.3425
_pd_proc_ls_prof_cwr_factor      14.9960
_pd_proc_ls_prof_cwr_expected    5.2544
_pd_proc_ls_prof_chi2            8.1452
_pd_proc_ls_prof_echi2           8.9025
Preparation and Characterization of a Stable FeSO4 F-Based Framework for Alkali Ion Insertion Electrodes
Recham, Nadir; Rousse, Gwenaëlle; Sougrati, Moulay T.; Chotard, Jean-Noël; Frayret, Christine; Mariyappan, Sathiya; Melot, Brent C.; Jumas, Jean-Claude; Tarascon, Jean-Marie; Chemistry of Materials 24 (2012) 4363–; doi:10.1021/cm302428w

data_4001704
_publ_section_title
;
 Preparation and Characterization of a Stable FeSO4 F-Based Framework for
 Alkali Ion Insertion Electrodes
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4363
_journal_paper_doi               10.1021/cm302428w
_journal_volume                  24
_journal_year                    2012
_chemical_formula_iupac          'K2 Fe2 S2 O8 F2'
_chemical_formula_sum            'F2 Fe2 K2 O8 S2'
_chemical_formula_weight         420.010
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.15116(3)
_cell_length_b                   6.539302(14)
_cell_length_c                   10.86887(3)
_cell_measurement_temperature    295
_cell_volume                     934.716(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  11BM
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41311
_diffrn_source                   '11BM Argonne'
_exptl_crystal_density_diffrn    2.984
_pd_char_colour                  grey
_pd_meas_2theta_range_inc        0.001000
_pd_meas_2theta_range_max        49.99000
_pd_meas_2theta_range_min        0.50000
_pd_meas_number_of_points        49491
_pd_proc_2theta_range_inc        0.001000
_pd_proc_2theta_range_max        49.9897
_pd_proc_2theta_range_min        0.4997
_pd_proc_ls_prof_R_factor        6.3069
_pd_proc_ls_prof_wR_expected     4.9892
_pd_proc_ls_prof_wR_factor       8.0175
_pd_proc_wavelength              0.413111
_refine_ls_number_constraints    0
_refine_ls_number_parameters     73
_refine_ls_number_reflns         4412
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.6370
_cod_data_source_file            cm302428w_si_003.cif
_cod_data_source_block           KFeSO4F
_cod_database_code               4001704
_pd_proc_ls_prof_cr_factor       9.4558
_pd_proc_ls_prof_cwr_factor      11.2465
_pd_proc_ls_prof_cwr_expected    6.9985
_pd_proc_ls_prof_chi2            2.5824
_pd_proc_ls_prof_echi2           2.7847
Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy
Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.; The Journal of Physical Chemistry C 116 (2012) 21523–; doi:10.1021/jp305777m

data_1508527
_publ_section_title
;
 Revealing Structural Detail in the High Temperature
 La2Si2O7--Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and
 Nuclear Magnetic Resonance Spectroscopy
;
_journal_issue                   40
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21523
_journal_paper_doi               10.1021/jp305777m
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'La0.6 O7 Si2 Y1.4'
_chemical_formula_weight         376
_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'
_cell_angle_alpha                90
_cell_angle_beta                 112.6363
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.40134(4)
_cell_length_b                   8.69170(4)
_cell_length_c                   14.09262(9)
_cell_measurement_temperature    293
_cell_volume                     610.638(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41243
_exptl_absorpt_coefficient_mu    4.247
_exptl_crystal_density_diffrn    4.0883
_exptl_crystal_F_000             120
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.994
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49495
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.994
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '10 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1089
_pd_proc_ls_prof_wR_expected     0.0549
_pd_proc_ls_prof_wR_factor       0.1438
_refine_ls_number_constraints    0
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0436
_refine_ls_shift/su_mean         0.0053
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jp305777m_si_002.cif
_cod_data_source_block           I
_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_original_cell_volume        610.638(6)
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               1508527
Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy
Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.; The Journal of Physical Chemistry C 116 (2012) 21523–; doi:10.1021/jp305777m

data_1508528
_publ_section_title
;
 Revealing Structural Detail in the High Temperature
 La2Si2O7--Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and
 Nuclear Magnetic Resonance Spectroscopy
;
_journal_issue                   40
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21523
_journal_paper_doi               10.1021/jp305777m
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'La0.6 O7 Si2 Y1.4'
_chemical_formula_weight         376
_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'
_cell_angle_alpha                90
_cell_angle_beta                 113.2116(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.381678(15)
_cell_length_b                   8.60257(2)
_cell_length_c                   14.03235(4)
_cell_measurement_temperature    293
_cell_volume                     597.060(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41326
_exptl_absorpt_coefficient_mu    4.366
_exptl_crystal_density_diffrn    4.1813
_exptl_crystal_F_000             120
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.996
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49497
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.996
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '10 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0592
_pd_proc_ls_prof_wR_expected     0.0411
_pd_proc_ls_prof_wR_factor       0.0763
_refine_ls_number_constraints    0
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.4692
_refine_ls_shift/su_mean         0.0314
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jp305777m_si_003.cif
_cod_data_source_block           I
_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_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               1508528
Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy
Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.; The Journal of Physical Chemistry C 116 (2012) 21523–; doi:10.1021/jp305777m

data_1508530
_publ_section_title
;
 Revealing Structural Detail in the High Temperature
 La2Si2O7--Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and
 Nuclear Magnetic Resonance Spectroscopy
;
_journal_issue                   40
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21523
_journal_paper_doi               10.1021/jp305777m
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'La0.6 O7 Si2 Y1.4'
_chemical_formula_weight         376
_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'
_cell_angle_alpha                90
_cell_angle_beta                 113.6373
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.37478(4)
_cell_length_b                   8.54709(4)
_cell_length_c                   14.05610(9)
_cell_measurement_temperature    293
_cell_volume                     591.545(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41326
_exptl_absorpt_coefficient_mu    4.407
_exptl_crystal_density_diffrn    4.2203
_exptl_crystal_F_000             668
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.996
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49497
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.996
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '10 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0593
_pd_proc_ls_prof_wR_expected     0.0470
_pd_proc_ls_prof_wR_factor       0.0742
_refine_ls_number_constraints    0
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0427
_refine_ls_shift/su_mean         0.0067
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jp305777m_si_005.cif
_cod_data_source_block           I
_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_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               1508530
Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy
Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.; The Journal of Physical Chemistry C 116 (2012) 21523–; doi:10.1021/jp305777m

data_1508531
_publ_section_title
;
 Revealing Structural Detail in the High Temperature
 La2Si2O7--Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and
 Nuclear Magnetic Resonance Spectroscopy
;
_journal_issue                   40
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21523
_journal_paper_doi               10.1021/jp305777m
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'La0.2 O7 Si2 Y1.8'
_chemical_formula_weight         356
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.74372(4)
_cell_length_b                   5.02936(4)
_cell_length_c                   8.20701(9)
_cell_measurement_temperature    293
_cell_volume                     567.286(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41243
_exptl_absorpt_coefficient_mu    4.88
_exptl_crystal_density_diffrn    4.1667
_exptl_crystal_F_000             120
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.994
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49495
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.994
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '10 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0850
_pd_proc_ls_prof_wR_expected     0.0694
_pd_proc_ls_prof_wR_factor       0.1046
_refine_ls_number_constraints    0
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0330
_refine_ls_shift/su_mean         0.0034
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jp305777m_si_006.cif
_cod_data_source_block           I
_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_original_cell_volume        567.286(7)
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yab;-2zc'
_cod_database_code               1508531
Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy
Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.; The Journal of Physical Chemistry C 116 (2012) 21523–; doi:10.1021/jp305777m

data_1508532
_publ_section_title
;
 Revealing Structural Detail in the High Temperature
 La2Si2O7--Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and
 Nuclear Magnetic Resonance Spectroscopy
;
_journal_issue                   40
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21523
_journal_paper_doi               10.1021/jp305777m
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'La0.2 O7 Si2 Y1.8'
_chemical_formula_weight         356
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.70483(4)
_cell_length_b                   5.02519(4)
_cell_length_c                   8.17844(9)
_cell_measurement_temperature    293
_cell_volume                     563.244(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41243
_exptl_absorpt_coefficient_mu    4.915
_exptl_crystal_density_diffrn    4.1966
_exptl_crystal_F_000             120
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.994
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49495
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.994
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '10 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0948
_pd_proc_ls_prof_wR_expected     0.0731
_pd_proc_ls_prof_wR_factor       0.1143
_refine_ls_number_constraints    0
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0369
_refine_ls_shift/su_mean         0.0028
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jp305777m_si_007.cif
_cod_data_source_block           I
_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_original_cell_volume        563.244(7)
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yab;-2zc'
_cod_database_code               1508532