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_2104465
_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                90.0843(2)
_cell_formula_units_Z            4
_cell_length_a                   4.198482(13)
_cell_length_b                   15.05720(10)
_cell_length_c                   6.00025(2)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    35
_cell_measurement_theta_max      36.6812
_cell_measurement_theta_min      2.6997
_cell_modulation_dimension       1
_cell_volume                     379.320(3)
_computing_cell_refinement       Jana2006
_computing_data_collection       'CRYSALIS CCD'
_computing_data_reduction
;
CRYSALIS RED
Jana2006 (Petricek, Dusek & Palatinus, 2006)
;
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      35
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13885
_diffrn_reflns_reduction_process
;
CRYSALIS RED
Jana2006
;
_diffrn_reflns_theta_full        36.83
_diffrn_reflns_theta_max         36.83
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    13.560
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.69586(3)
_exptl_crystal_description       irregular
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.1508
_exptl_crystal_size_mid          0.1284
_exptl_crystal_size_min          0.0690
_refine_diff_density_max         8.86
_refine_diff_density_min         -7.34
_refine_ls_abs_structure_details 'inversion twin tested'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       11E1(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.51
_refine_ls_number_constraints    2
_refine_ls_number_parameters     81
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.0189
_refine_ls_shift/su_mean         0.0013
_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          0.0650
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                5316
_reflns_number_total             5816
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5085.cif
_cod_data_source_block           BaMnF435K
_cod_original_cell_volume        379.337(3)
_cod_original_formula_sum        'Ba1 F4 Mn1'
_cod_database_code               2104465