Crystal structure of the Fe-member of usovite
Weil, Matthias; Acta Crystallographica Section E 71 (2015) 640–643; doi:10.1107/S2056989015009251

data_2240755
_publ_section_title
;
 Crystal structure of the Fe-member of usovite
;
_journal_coeditor_code           BR2250
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              640
_journal_page_last               643
_journal_paper_doi               10.1107/S2056989015009251
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Al2 Ba2 Ca F14 Fe0.9'
_chemical_formula_weight         684.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.074(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7387(12)
_cell_length_b                   5.2701(5)
_cell_length_c                   14.759(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.677
_cell_measurement_theta_min      15.963
_cell_volume                     1067.9(3)
_computing_cell_refinement
;
CAD-4 software (Enraf-Nonius, 1989)
;
_computing_data_collection
;
CAD-4 software (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
HELENA implemented in PLATON (Spek, 2009)
;
_computing_molecular_graphics
;
Atoms for Windows (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CAD-4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5922
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.33
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.3294
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.315
_refine_diff_density_min         -2.033
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+1.6437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1490
_reflns_number_total             1564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            br2250sup1.cif
_cod_data_source_block           modelII
_cod_original_cell_volume        1067.9(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Al2 Ba2 Ca F14 Fe0.90'
_cod_database_code               2240755
_cod_database_fobs_code          2240755