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_7223891
_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         '2(Fe S8 V4), 2(K0.50) '
_chemical_formula_sum            'Fe2 K S16 V8'
_chemical_formula_weight         1071.28
_chemical_name_common            'Potassium iron Vanadium Sulfur'
_chemical_name_systematic
;
Potassium iron Vanadium Sulfur
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-17 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.824(12)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.465(5)
_cell_length_b                   3.2929(11)
_cell_length_c                   8.473(3)
_cell_measurement_reflns_used    5646
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.463
_cell_measurement_theta_min      2.402
_cell_volume                     473.2(3)
_computing_cell_refinement       'SHELXL-2014 (Sheldrick, 2014)'
_computing_data_collection       'SHELXL-2014 (Sheldrick, 2014)'
_computing_data_reduction        'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7878
_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         27.475
_diffrn_reflns_theta_min         2.402
_exptl_absorpt_coefficient_mu    7.215
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.759
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             511
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0030(5)
_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   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0209P)^2^+1.1975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                612
_reflns_number_total             638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra22619h2.cif
_cod_data_source_block           C2-m
_cod_original_formula_sum        ' Fe2 K S16 V8'
_cod_database_code               7223891
_audit_block_doi                 10.5517/cc1j7d49
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2014-3
_shelx_res_checksum              43796