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_2104462
_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 Mn'
_chemical_formula_weight         268.3
_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                   4.218739(13)
_cell_length_b                   15.09850(5)
_cell_length_c                   6.00070(2)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    245
_cell_measurement_theta_max      32.28
_cell_measurement_theta_min      4.58
_cell_volume                     382.224(2)
_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      245
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1396
_diffrn_reflns_reduction_process Poisson
_diffrn_reflns_theta_full        31.88
_diffrn_reflns_theta_max         31.88
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    15.49
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.4744
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red32 1.31'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.6604
_exptl_crystal_description       irregular
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.0559
_exptl_crystal_size_mid          0.0265
_exptl_crystal_size_min          0.0017
_refine_diff_density_max         7.41
_refine_diff_density_min         -5.53
_refine_ls_abs_structure_details 'Inversion twin tested'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       19E1(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   3.92
_refine_ls_number_constraints    1
_refine_ls_number_parameters     37
_refine_ls_number_reflns         607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.0023
_refine_ls_shift/su_mean         0.0003
_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          0.0543
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                587
_reflns_number_total             607
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5085.cif
_cod_data_source_block           BaMnF4245K
_cod_original_cell_volume        382.2208
_cod_original_sg_symbol_Hall     'C -2x;-2yc;2zc'
_cod_original_formula_sum        'Ba1 F4 Mn1'
_cod_database_code               2104462
_cod_database_fobs_code          2104462