Structural and magnetic transitions in the Mott insulator GaNb4S8
Jakob, Stefanie; Müller, Helen; Johrendt, Dirk; Altmannshofer, Sandra; Scherer, Wolfgang; Rayaprol, Sudhindra; Pöttgen, Rainer; Journal of Materials Chemistry 17 (2007) 3833–; doi:10.1039/b704943a

data_7202907
_publ_section_title
;
 Structural and magnetic transitions in the Mott insulator GaNb4S8
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3833
_journal_paper_doi               10.1039/b704943a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'Ga Nb4 S8'
_chemical_formula_sum            'Ga Nb4 S8'
_chemical_formula_weight         697.84
_chemical_name_systematic
;
?
;
_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_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                   9.9866(11)
_cell_length_b                   9.9866(11)
_cell_length_c                   9.9866(11)
_cell_measurement_reflns_used    1504
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      46.49
_cell_measurement_theta_min      5.7
_cell_volume                     995.99(19)
_computing_cell_refinement       'EVAL-14 (Duisenberg, 2003)'
_computing_data_collection       'FD345 (Weber, 2004)'
_computing_data_reduction        'EVAL-14 (Duisenberg, 2003)'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      50(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'HUBER 4 circle diffractometer'
_diffrn_measurement_method       'rotating measurement'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR 591 Bruker'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1504
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.746
_exptl_absorpt_correction_T_max  0.186
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'using program MULABS'
_exptl_crystal_colour            'dark grey'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    4.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.674
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         98
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0127
_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^)+(0.0041P)^2^+6.8536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                97
_reflns_number_total             98
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704943a.txt
_cod_data_source_block           GaNb4S8_50K
_cod_database_code               7202907