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_2104464
_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_ssg_name            X21(1/21/2\g)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.0724(2)
_cell_formula_units_Z            4
_cell_length_a                   4.201896(13)
_cell_length_b                   15.06749(6)
_cell_length_c                   6.00091(2)
_cell_measurement_reflns_used    11167
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      16.01
_cell_modulation_dimension       1
_cell_volume                     379.929(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      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19367
_diffrn_reflns_theta_full        31.96
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    15.59
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.68854(3)
_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         6.58
_refine_diff_density_min         -5.45
_refine_ls_abs_structure_details 'inversion twin tested'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       21E1(4)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.63
_refine_ls_number_constraints    2
_refine_ls_number_parameters     104
_refine_ls_number_reflns         7518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0178
_refine_ls_shift/su_mean         0.0023
_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          0.0407
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                6031
_reflns_number_total             7518
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5085.cif
_cod_data_source_block           BaMnF4100K
_cod_original_cell_volume        379.929(3)
_cod_original_formula_sum        'Ba1 F4 Mn1'
_cod_database_code               2104464