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_7202908
_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           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 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            4
_cell_length_a                   9.9917(14)
_cell_length_b                   9.9917(14)
_cell_length_c                   9.978(2)
_cell_measurement_reflns_used    11656
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      66.61
_cell_measurement_theta_min      5.7
_cell_volume                     996.1(3)
_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      20.0(1)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11656
_diffrn_reflns_theta_full        33.30
_diffrn_reflns_theta_max         33.30
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.744
_exptl_absorpt_correction_T_max  0.167
_exptl_absorpt_correction_T_min  0.096
_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    4.653
_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         1.054
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+2.4816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                1975
_reflns_number_total             2003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704943a.txt
_cod_data_source_block           GaNb4S8_20K
_cod_database_code               7202908