Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures
Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen; Acta Crystallographica Section B 65 (2009) 576–586; doi:10.1107/S0108768109027177

data_2104454
_publ_section_title
;
 Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low
 temperatures
;
_journal_coeditor_code           SN5085
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              576
_journal_page_last               586
_journal_paper_doi               10.1107/S0108768109027177
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ba F4 Mg'
_chemical_formula_weight         237.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.11886(2)
_cell_length_b                   14.47610(10)
_cell_length_c                   5.81296(4)
_cell_measurement_temperature    100
_cell_volume                     346.598(4)
_computing_cell_refinement       'RECIPE Version 1.16 (2004), STOE & Cie GmbH'
_computing_data_collection
'STOE MainMenu Version 1.39 (2004), STOE & Cie GmbH'
_computing_data_reduction        'STOE X-RED, STOE & Cie GmbH + Jana2006'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       \omega-scans
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0029
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2112
_diffrn_reflns_reduction_process Jana2006
_diffrn_reflns_theta_full        31.8
_diffrn_reflns_theta_max         31.8
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    11.565
_exptl_absorpt_correction_T_max  0.5314
_exptl_absorpt_correction_T_min  0.2782
_exptl_absorpt_correction_type   numerical
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.5525
_exptl_crystal_F_000             416
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_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details 'inversion twin'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       44E1(4)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.60
_refine_ls_number_constraints    1
_refine_ls_number_parameters     37
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0118
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0002
_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          0.0168
_refine_ls_wR_factor_ref         0.0169
_reflns_number_gt                647
_reflns_number_total             653
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5085.cif
_cod_data_source_block           BaMgF4100K
_cod_original_cell_volume        346.604(2)
_cod_original_sg_symbol_Hall     'C -2x;-2yc;2zc'
_cod_original_formula_sum        'Ba1 F4 Mg1'
_cod_database_code               2104454
_cod_database_fobs_code          2104454