Ba18F18In8S21 and Ba9F10In4S10: new kind of mixed anion compounds with the novel low-dimensional structure
Luo, Zhong-Zhen; Lin, Chen-Sheng; Zhang, Wei-Long; Zhang, Hao; He, Zhang-Zhen; Cheng, Wen-Dan; CrystEngComm 16 (2014) 2788–; doi:10.1039/c3ce41954a

data_7214224
_publ_section_title
;
 Ba18F18In8S21 and Ba9F10In4S10: new kind of mixed anion compounds with
 the novel low-dimensional structure
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2788
_journal_paper_doi               10.1039/c3ce41954a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Ba18 F18 In8 S21'
_chemical_formula_weight         4405.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0703(8)
_cell_length_b                   22.0703(8)
_cell_length_c                   12.6143(9)
_cell_measurement_reflns_used    14801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      2.0634
_cell_volume                     6144.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40380
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         7219
_exptl_absorpt_coefficient_mu    15.028
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7592
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         2.235
_refine_diff_density_min         -7.496
_refine_diff_density_rms         0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+177.5827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                2908
_reflns_number_total             3151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41954a.cif
_cod_data_source_block           compd1
_cod_original_cell_volume        6144.4(6)
_cod_original_sg_symbol_H-M      P42/ncm
_cod_database_code               7214224