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

data_4000775
_publ_contact_author
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        Prof. Dirk Johrendt
        Department Chemie und Biochemie
        Ludwig-Maximilians-Universit\"at M\"unchen
        Butenandtstrasse 5 - 13 (D)
        D 81377 M\"unchen
        Germany
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_publ_section_title
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 Interplay of Magnetism and Bonding in GaV4--xCrxSe8
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_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     'Cr3 Ga2 Se16 V5'
_chemical_formula_sum            'Cr3 Ga2 Se16 V5'
_chemical_formula_weight         1813.50
_chemical_name_systematic
;
 Gallium chromium vanadium selenide (1/1.5/2.5/8)
;
_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                   10.1661(12)
_cell_length_b                   10.1661(12)
_cell_length_c                   10.1661(12)
_cell_measurement_reflns_used    855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.3
_cell_volume                     1050.7(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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1863
_diffrn_reflns_theta_full        30.27
_diffrn_reflns_theta_max         30.27
_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    33.754
_exptl_absorpt_correction_T_max  0.3227
_exptl_absorpt_correction_T_min  0.2377
_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    5.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.297
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                167
_reflns_number_total             195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm200776v_si_003.cif
_cod_data_source_block           f-43m-GaCr1.5V2.5Se8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4000775