Interplay of Magnetism and Bonding in GaV4‒xCrxSe8
Bichler, Daniel; Johrendt, Dirk; Chemistry of Materials 23 (2011) 3014–; doi:10.1021/cm200776v

data_4000773
_publ_contact_author
;
        Prof. Dirk Johrendt
        Department Chemie und Biochemie
        Ludwig-Maximilians-Universit\"at M\"unchen
        Butenandtstrasse 5 - 13 (D)
        D 81377 M\"unchen
        Germany
;
_publ_section_title
;
 Interplay of Magnetism and Bonding in GaV4--xCrxSe8
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3014
_journal_paper_doi               10.1021/cm200776v
_journal_volume                  23
_journal_year                    2011
_chemical_formula_structural     'Cr Ga2 Se16 V7'
_chemical_formula_sum            'Cr Ga2 Se16 V7'
_chemical_formula_weight         1811.38
_chemical_name_systematic
;
 Gallium chromium vanadium selenide (1/0.5/3.5/8)
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_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            2
_cell_length_a                   10.1710(12)
_cell_length_b                   10.1710(12)
_cell_length_c                   10.1710(12)
_cell_measurement_reflns_used    1242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.3
_cell_volume                     1052.2(2)
_computing_cell_refinement       'Stoe IPDS Software, 1998'
_computing_data_collection       'Stoe IPDS Software, 1998'
_computing_data_reduction        'Stoe IPDS Software, 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       oszillation
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1851
_diffrn_reflns_theta_full        30.26
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.633
_exptl_absorpt_correction_T_max  0.2537
_exptl_absorpt_correction_T_min  0.1427
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED32 v. 1.03, STOE & Cie GmbH, 2002'
_exptl_crystal_colour            metallic-black
_exptl_crystal_density_diffrn    5.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.228
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_coef       0.00040(7)
_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   1.052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                168
_reflns_number_total             195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm200776v_si_001.cif
_cod_data_source_block           f-43m-GaCr0.5V3.5Se8
_cod_database_code               4000773