Synthesis, Crystal Structure and Physical Properties of FeV4S8 and KFe2V8S16
Sui, Lifang; Zhang, Xian; Tian, Zhangliu; Huang, Rongtie; Zhang, Hui; Cheng, Jinrong; Huang, Fu Qiang; RSC Adv.  (2016) –; doi:10.1039/C5RA22619H

data_7223892
_publ_section_title
;
 Synthesis, Crystal Structure and Physical Properties of FeV4S8 and
 KFe2V8S16
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA22619H
_journal_year                    2016
_chemical_formula_moiety         'Fe1 S8 V4'
_chemical_formula_sum            'Fe S8 V4'
_chemical_formula_weight         516.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-22 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.202(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9000(11)
_cell_length_b                   6.6425(11)
_cell_length_c                   8.0327(11)
_cell_measurement_temperature    293(2)
_cell_volume                     421.43(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.640
_diffrn_reflns_theta_min         3.580
_exptl_absorpt_coefficient_mu    7.852
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.067
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0157P)^2^+4.3343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                367
_reflns_number_total             430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra22619h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_original_formula_sum        'Fe1 S8 V4'
_cod_database_code               7223892
_shelx_res_checksum              8540