Crystal structure and magnetic properties of LaCa0.143 (4)O0.857 (4)F0.143 (4)Bi0.857 (4)S2.
Huang, Rongtie; Zhang, Hui; Wang, Dong; Cai, Chuanbing; Huang, Fuqiang; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 845–848; doi:10.1107/S2056989016008082

data_2311337
_publ_section_title
;
 Crystal structure and magnetic properties of
 LaCa0.143&#x2005;(4)O0.857&#x2005;(4)F0.143&#x2005;(4)Bi0.857&#x2005;(4)S2.
;
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              845
_journal_page_last               848
_journal_paper_doi               10.1107/S2056989016008082
_journal_volume                  72
_journal_year                    2016
_chemical_formula_structural     'La Ca0.143 O0.857 F0.143 Bi0.857 S2'
_chemical_formula_sum            'Bi0.857 Ca0.143 F0.143 La O0.857 S2'
_chemical_formula_weight         404.26
_chemical_name_systematic
;
Lanthanum calcium bismuth oxide fluoride disulfide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0548(9)
_cell_length_b                   4.0548(9)
_cell_length_c                   13.370(3)
_cell_measurement_reflns_used    189
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.405
_cell_measurement_theta_min      4.574
_cell_volume                     219.82(8)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2004)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'Profile fitted 2\q/\w scans (Clegg, 1981)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3493
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.405
_diffrn_reflns_theta_min         4.574
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    44.782
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    6.108
_exptl_crystal_description       block
_exptl_crystal_F_000             342.3
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.531
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.5025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                190
_reflns_number_total             191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2030sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        219.82(11)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Bi0.857 Ca0.143 F0.143 La O0.857 S2 '
_cod_database_code               2311337
_shelx_estimated_absorpt_t_min   0.238
_shelx_estimated_absorpt_t_max   0.554
_shelx_hkl_checksum              66116
_shelx_res_checksum              82706