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_2104450
_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(000)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.0849(2)
_cell_formula_units_Z            4
_cell_length_a                   4.198431(14)
_cell_length_b                   15.05570(6)
_cell_length_c                   6.00030(3)
_cell_measurement_temperature    10
_cell_modulation_dimension       1
_cell_volume                     379.280(3)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      10
_diffrn_measurement_device_type  ID31
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3995
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    4.6966
_exptl_crystal_F_000             468
_pd_block_diffractogram_id       BaMnF410K
_pd_char_colour                  white
_pd_instr_location
;
ESRF
ID31 Beamline
Grenoble
;
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        30.968
_pd_meas_2theta_range_min        1.002
_pd_meas_number_of_points        14984
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        22.998
_pd_proc_2theta_range_min        2.002
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1116
_pd_proc_ls_prof_wR_expected     0.1113
_pd_proc_ls_prof_wR_factor       0.1693
_pd_spec_mounting                'spinning quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylindrical
_refine_ls_number_constraints    1
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0248
_refine_ls_shift/su_mean         0.0014
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.3871
_refine_ls_wR_factor_ref         0.3872
_cod_data_source_file            sn5085.cif
_cod_data_source_block           BaMnF410K2
_cod_original_cell_volume        379.281(3)
_cod_original_formula_sum        'Ba1 F4 Mn1'
_cod_database_code               2104450