Crystal Structure of Na3MoCl6
Beran, Martin; Meyer, Gerd; Crystals 1 (2012) 99–103; doi:10.3390/cryst1030099

data_1508414
_publ_section_title
;
 Crystal Structure of Na3MoCl6
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              99
_journal_page_last               103
_journal_paper_doi               10.3390/cryst1030099
_journal_volume                  1
_journal_year                    2012
_chemical_formula_sum            'Cl6 Mo Na3'
_chemical_formula_weight         377.61
_chemical_name_common            Tri-natrium-molybdo(III)hexa-chlorid
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens
;
;
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.8712(9)
_cell_length_b                   6.8712(9)
_cell_length_c                   12.2531(17)
_cell_measurement_reflns_used    416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56
_cell_measurement_theta_min      4
_cell_volume                     501.00(12)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Red
_computing_data_reduction        X-Red
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  crystal
_diffrn_measurement_method       \q/2\q
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4490
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         3.33
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  6
_diffrn_standards_number         318
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_T_max  0.1363
_exptl_absorpt_correction_T_min  0.0872
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0413P)^2^+0.0991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                318
_reflns_number_total             416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Na3MoCl6crystals-01-00099-s001_DC159.cif
_cod_data_source_block           mba252_chateigner_1508414
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               1508414