LMucko/crystallography-open-database huggingface dataset:
Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of palladseite, Pd17Se15: an experimental mineralogical study
Frantisek Laufek; Anna Vymazalova; Marek Tuhy; Journal of GeoSciences 66 (2021) 205–213; doi:10.3190/jgeosci.333

data_1566210
_publ_section_title
;
 Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of
 palladseite, Pd17Se15: an experimental mineralogical study
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              205
_journal_page_last               213
_journal_paper_doi               10.3190/jgeosci.333
_journal_volume                  66
_journal_year                    2021
_chemical_formula_sum            'Hg3 Pd33 Se30'
_chemical_formula_weight         6482.430
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.6587(1)
_cell_length_b                   10.6587(1)
_cell_length_c                   10.6587(1)
_cell_volume                     1210.91(2)
_cod_data_source_file            jgeosci.333_ESM_palladseite.cif
_cod_data_source_block           Structure-3
_cod_original_cell_volume        1210.9(0)
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_original_formula_sum        'Pd33 Se30 Hg3'
_cod_database_code               1566210
Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of palladseite, Pd17Se15: an experimental mineralogical study
Frantisek Laufek; Anna Vymazalova; Marek Tuhy; Journal of GeoSciences 66 (2021) 205–213; doi:10.3190/jgeosci.333

data_1566211
_publ_section_title
;
 Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of
 palladseite, Pd17Se15: an experimental mineralogical study
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              205
_journal_page_last               213
_journal_paper_doi               10.3190/jgeosci.333
_journal_volume                  66
_journal_year                    2021
_chemical_formula_sum            'Pd30.989 Pt3.551 Se30'
_chemical_formula_weight         6359.417
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.6264(1)
_cell_length_b                   10.6264(1)
_cell_length_c                   10.6264(1)
_cell_volume                     1199.94(2)
_cod_data_source_file            jgeosci.333_ESM_palladseite.cif
_cod_data_source_block           Structure-4
_cod_original_cell_volume        1199.9(0)
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_original_formula_sum        'Pd30.989 Se30 Pt3.551'
_cod_database_code               1566211
Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of palladseite, Pd17Se15: an experimental mineralogical study
Frantisek Laufek; Anna Vymazalova; Marek Tuhy; Journal of GeoSciences 66 (2021) 205–213; doi:10.3190/jgeosci.333

data_1566212
_publ_section_title
;
 Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of
 palladseite, Pd17Se15: an experimental mineralogical study
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              205
_journal_page_last               213
_journal_paper_doi               10.3190/jgeosci.333
_journal_volume                  66
_journal_year                    2021
_chemical_formula_sum            'Pd34 Se27 Te3'
_chemical_formula_weight         6133.000
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.6680(1)
_cell_length_b                   10.6680(1)
_cell_length_c                   10.6680(1)
_cell_volume                     1214.08(2)
_cod_data_source_file            jgeosci.333_ESM_palladseite.cif
_cod_data_source_block           Structure-5
_cod_original_cell_volume        1214.1(0)
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_database_code               1566212
Balandis, Benas; Simkunas, Tomas; Paketuryte-Latve, Vaida; Michailoviene, Vilma; Mickeviciute, Aurelija; Manakova, Elena; Grazulis, Saulius; Belyakov, Sergey; Mickevicius, Vytautas; Zubriene, Asta; Matulis, Daumantas; To be published in Bioorganic Chemistry  () –; doi:

data_3000329
_journal_name_full               'To be published in Bioorganic Chemistry'
_chemical_formula_sum            'C15 H20 N4 O4 S'
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.225(5)
_cell_angle_gamma                90
_cell_length_a                   6.3014(4)
_cell_length_b                   33.434(2)
_cell_length_c                   8.0210(5)
_cell_measurement_temperature    170.0(2)
_cell_volume                     1689.86(18)
_diffrn_ambient_temperature      170.0(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1465
_refine_ls_wR_factor_gt          0.3488
_refine_ls_wR_factor_ref         0.35
_cod_database_code               3000329
_cod_hold_until_date             2022-07-01
Hydrothermal synthesis and crystal structure of a new rubidium sodium niobium fluoride, RbNaNbF7
Kumada, N.; Takei, T.; Journal of the Ceramic Society of Japan 130 (2022) 232–235; doi:10.2109/jcersj2.21147

data_1566248
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of a new rubidium sodium
 niobium fluoride, RbNaNbF7
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              232
_journal_page_last               235
_journal_paper_doi               10.2109/jcersj2.21147
_journal_volume                  130
_journal_year                    2022
_chemical_formula_sum            'F7 Na Nb Rb'
_chemical_name_common            RbNaNbF7
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   6.7031(6)
_cell_length_b                   10.9813(11)
_cell_length_c                   8.2969(8)
_cell_volume                     610.72(10)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            RbNaNbF7.cif
_cod_data_source_block           RbNaNbF7
_cod_original_cell_volume        610.724478
_cod_original_formula_sum        'Rb Na Nb F7'
_cod_database_code               1566248
Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate MFI by Imidazolium-based Molecules
Ma, Yufang; Wang, Lei; Chen, Lei; Shen, Meikun; Yang, Xue; Wang, Tengteng; yuan, feixiang; Zhou, Yu; Wang, Jun; Zhu, Hongjun; CrystEngComm  (2022) –; doi:10.1039/D1CE01686E

data_7244360
_publ_section_title
;
 Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate
 MFI by Imidazolium-based Molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01686E
_journal_year                    2022
_chemical_formula_moiety
'B0.64 O24 Si11.37,0.153(C12 H22 N4),0.208(C12 H21 N4)'
_chemical_formula_structural
'|Na0.56(C6H11N2)4.39(H2O)8.77|[B4.95Si91.05 O192]'
_chemical_formula_sum            'C4.33 H7.72 B0.64 N1.44 O24 Si11.37'
_chemical_formula_weight         790.24
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9543(10)
_cell_length_b                   19.7136(9)
_cell_length_c                   13.2726(6)
_cell_measurement_temperature    298
_cell_volume                     5221.1(4)
_computing_structure_refinement  TOPAS-V7
_diffrn_ambient_temperature      298
_diffrn_detector                 MYTHEN_1K
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         SSRF_14BL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6887
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.000
_exptl_absorpt_coefficient_mu    0.607
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_description       white_powder
_exptl_crystal_F_000             3185.2
_pd_proc_ls_prof_R_factor        0.021
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.033
_refine_ls_goodness_of_fit_all   2.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     207
_refine_ls_number_reflns         5063
_refine_ls_R_I_factor            0.012
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d1ce01686e2.cif
_cod_data_source_block           EMIm_MFI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C4.33 H7.72 B0.64 N1.44 O24Si11.37'
_cod_database_code               7244360
Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate MFI by Imidazolium-based Molecules
Ma, Yufang; Wang, Lei; Chen, Lei; Shen, Meikun; Yang, Xue; Wang, Tengteng; yuan, feixiang; Zhou, Yu; Wang, Jun; Zhu, Hongjun; CrystEngComm  (2022) –; doi:10.1039/D1CE01686E

data_7244361
_publ_section_title
;
 Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate
 MFI by Imidazolium-based Molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01686E
_journal_year                    2022
_chemical_formula_moiety
'B0.09 O24 Si11.71,0.295(C24 H52 N2),3.45(O0.20)'
_chemical_formula_structural
|Na2.34(C12H29NO)4.72(H2O)0.68|[B0.7Si95.30O192]
_chemical_formula_sum            'C7.08 H15.34 B0.09 N0.59 O24 Si11.71'
_chemical_formula_weight         822.75
_chemical_name_common            TPA_MFI
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0445(2)
_cell_length_b                   19.9204(2)
_cell_length_c                   13.39840(10)
_cell_measurement_temperature    298
_cell_volume                     5349.91(9)
_computing_structure_refinement  TOPAS-V7
_diffrn_ambient_temperature      298
_diffrn_detector                 MYTHEN_1K
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         SSRF_14BL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6887
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.000
_exptl_absorpt_coefficient_mu    0.609
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       white_powder
_exptl_crystal_F_000             3347.0
_pd_proc_ls_prof_R_factor        0.047
_pd_proc_ls_prof_wR_expected     0.019
_pd_proc_ls_prof_wR_factor       0.069
_refine_ls_goodness_of_fit_all   3.512
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     198
_refine_ls_number_reflns         5198
_refine_ls_R_I_factor            0.039
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d1ce01686e2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               7244361
Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate MFI by Imidazolium-based Molecules
Ma, Yufang; Wang, Lei; Chen, Lei; Shen, Meikun; Yang, Xue; Wang, Tengteng; yuan, feixiang; Zhou, Yu; Wang, Jun; Zhu, Hongjun; CrystEngComm  (2022) –; doi:10.1039/D1CE01686E

data_7244362
_publ_section_title
;
 Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate
 MFI by Imidazolium-based Molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01686E
_journal_year                    2022
_chemical_formula_moiety
'B0.59 O24 Si11.44,0.162(C16 H29 N4),0.155(C15 H29 N3)'
_chemical_formula_structural
'|Na0.42(C8H15N2)4.06(H2O)1.30|[B4.48Si91.52 O192]'
_chemical_formula_sum            'C4.91 H9.18 B0.59 N1.11 O24 Si11.44'
_chemical_formula_weight         795.50
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9997(10)
_cell_length_b                   19.7849(10)
_cell_length_c                   13.3278(6)
_cell_measurement_temperature    298
_cell_volume                     5273.7(4)
_diffrn_ambient_temperature      298
_diffrn_detector                 MYTHEN_1K
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         SSRF_14BL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6887
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.000
_exptl_absorpt_coefficient_mu    0.604
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       white_powder
_exptl_crystal_F_000             3212.2
_pd_proc_ls_prof_R_factor        0.024
_pd_proc_ls_prof_wR_expected     0.018
_pd_proc_ls_prof_wR_factor       0.036
_refine_ls_goodness_of_fit_all   1.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     206
_refine_ls_number_reflns         5113
_refine_ls_R_I_factor            0.016
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d1ce01686e2.cif
_cod_data_source_block           BMIm_MFI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C4.91 H9.18 B0.59 N1.11 O24Si11.44'
_cod_database_code               7244362
Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate MFI by Imidazolium-based Molecules
Ma, Yufang; Wang, Lei; Chen, Lei; Shen, Meikun; Yang, Xue; Wang, Tengteng; yuan, feixiang; Zhou, Yu; Wang, Jun; Zhu, Hongjun; CrystEngComm  (2022) –; doi:10.1039/D1CE01686E

data_7244363
_publ_section_title
;
 Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate
 MFI by Imidazolium-based Molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01686E
_journal_year                    2022
_chemical_formula_moiety
'B0.79 O24 Si11.21, 0.449(C5H9 N2), 0.192(C9 H18 N4)'
_chemical_formula_structural     |Na0.22(C5H9N2)5.58|[B6.29Si89.71O192]
_chemical_formula_sum            'C3.97 H7.5 B0.79 N1.67 O24 Si11.21'
_chemical_formula_weight         786.04
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9106(11)
_cell_length_b                   19.6572(11)
_cell_length_c                   13.2495(7)
_cell_measurement_temperature    298
_cell_volume                     5185.7(5)
_diffrn_ambient_temperature      298
_diffrn_detector                 MYTHEN_1K
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         SSRF_14BL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6887
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.000
_exptl_absorpt_coefficient_mu    0.604
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       white_powder
_exptl_crystal_F_000             3167.1
_pd_proc_ls_prof_R_factor        0.017
_pd_proc_ls_prof_wR_expected     0.061
_pd_proc_ls_prof_wR_factor       0.024
_refine_ls_goodness_of_fit_all   1.494
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5197
_refine_ls_R_I_factor            0.562
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d1ce01686e2.cif
_cod_data_source_block           DMIm_MFI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C3.97 H7.50 B0.79 N1.67 O24Si11.21'
_cod_database_code               7244363
Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate MFI by Imidazolium-based Molecules
Ma, Yufang; Wang, Lei; Chen, Lei; Shen, Meikun; Yang, Xue; Wang, Tengteng; yuan, feixiang; Zhou, Yu; Wang, Jun; Zhu, Hongjun; CrystEngComm  (2022) –; doi:10.1039/D1CE01686E

data_7244364
_publ_section_title
;
 Anchoring Boron Atom to the Specific Tetrahedral Sites of Borosilicate
 MFI by Imidazolium-based Molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01686E
_journal_year                    2022
_chemical_formula_moiety
'B0.78 O24 Si11.22,0.196(C13 H22 N3),0.195(C13 H26 N4), 1.176'
_chemical_formula_structural
'Na0.04 (C7 H13 N2)6.25 (H2O)0.30 B6.29 Si89.71 O192'
_chemical_formula_sum            'C5.08 H10.56 B0.78 N1.37 O24 Si11.22'
_chemical_formula_weight         798.46
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9892(3)
_cell_length_b                   19.7610(3)
_cell_length_c                   13.3066(3)
_cell_measurement_temperature    298
_cell_volume                     5256.19(16)
_diffrn_ambient_temperature      298
_diffrn_detector                 MYTHEN_1K
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         SSRF_14BL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6887
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.000
_exptl_absorpt_coefficient_mu    0.598
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       white_powder
_exptl_crystal_F_000             3228.9
_pd_proc_ls_prof_R_factor        0.031
_pd_proc_ls_prof_wR_expected     0.021
_pd_proc_ls_prof_wR_factor       0.047
_refine_ls_goodness_of_fit_all   2.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     198
_refine_ls_number_reflns         5102
_refine_ls_R_I_factor            0.019
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d1ce01686e2.cif
_cod_data_source_block           PMIM_MFI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5256.20(16)
_cod_database_code               7244364