Crystal structure and chemical bonding in the mixed anion compound BaSF
Driss, Dalel; Cadars, Sylvian; Deniard, Philippe; Mévellec, Jean-Yves; Corraze, Benoit; Janod, Etienne; Cario, Laurent; Dalton Trans.  (2017) –; doi:10.1039/C7DT03611F

data_7044585
_publ_section_title
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 Crystal structure and chemical bonding in the mixed anion compound BaSF
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_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03611F
_journal_year                    2017
_chemical_formula_sum            'Ba2 F2 S2'
_chemical_formula_weight         376.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2017-10-27 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.813(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1014(4)
_cell_length_b                   6.2138(8)
_cell_length_c                   7.3925(9)
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      6
_cell_volume                     272.17(5)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4870
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    15.04
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.3651
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.5978
_exptl_crystal_description       platelet
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.000086
_exptl_crystal_size_mid          0.000070
_exptl_crystal_size_min          0.000022
_refine_diff_density_max         0.70
_refine_diff_density_min         -1.07
_refine_ls_extinction_coef       4880(110)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.29
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_number_constraints    0
_refine_ls_number_parameters     19
_refine_ls_number_reflns         629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0132
_refine_ls_shift/su_max          0.0190
_refine_ls_shift/su_mean         0.0032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0164
_refine_ls_wR_factor_ref         0.0172
_reflns_number_gt                569
_reflns_number_total             629
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7dt03611f1.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               7044585