#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/84/1508414.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1508414
loop_
_publ_author_name
'Beran, Martin'
'Meyer, Gerd'
_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       θ/2θ
_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/[σ²(Fo²)+(0.0413P)²+0.0991P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo01 Mo 0.6667 0.3333 0.7500 0.0204(2) Uani 1 6 d S
Cl02 Cl 0.67906(14) 0.62744(13) 0.86810(6) 0.0326(2) Uani 1 1 d .
Na03 Na 0.3333 0.6667 0.9574(2) 0.0360(6) Uani 1 3 d S
Na04 Na 1.0000 1.0000 0.7500 0.0334(7) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl02 Mo01 Cl02 88.92(4) 5_556 3_665
Cl02 Mo01 Cl02 88.72(3) 5_556 6_656
Cl02 Mo01 Cl02 93.74(4) 3_665 6_656
Cl02 Mo01 Cl02 93.74(4) 5_556 2_655
Cl02 Mo01 Cl02 88.72(3) 3_665 2_655
Cl02 Mo01 Cl02 176.55(4) 6_656 2_655
Cl02 Mo01 Cl02 176.55(4) 5_556 .
Cl02 Mo01 Cl02 88.72(3) 3_665 .
Cl02 Mo01 Cl02 88.92(4) 6_656 .
Cl02 Mo01 Cl02 88.72(3) 2_655 .
Cl02 Mo01 Cl02 88.72(3) 5_556 4_666
Cl02 Mo01 Cl02 176.55(4) 3_665 4_666
Cl02 Mo01 Cl02 88.72(3) 6_656 4_666
Cl02 Mo01 Cl02 88.92(4) 2_655 4_666
Cl02 Mo01 Cl02 93.74(4) . 4_666
Cl02 Mo01 Na03 53.835(19) 5_556 10
Cl02 Mo01 Na03 126.165(19) 3_665 10
Cl02 Mo01 Na03 53.84(2) 6_656 10
Cl02 Mo01 Na03 126.16(2) 2_655 10
Cl02 Mo01 Na03 126.165(19) . 10
Cl02 Mo01 Na03 53.84(2) 4_666 10
Cl02 Mo01 Na03 126.165(19) 5_556 7_667
Cl02 Mo01 Na03 53.835(19) 3_665 7_667
Cl02 Mo01 Na03 126.16(2) 6_656 7_667
Cl02 Mo01 Na03 53.84(2) 2_655 7_667
Cl02 Mo01 Na03 53.835(19) . 7_667
Cl02 Mo01 Na03 126.165(19) 4_666 7_667
Na03 Mo01 Na03 180.0 10 7_667
Mo01 Cl02 Na03 129.81(4) . .
Mo01 Cl02 Na04 97.77(3) . .
Na03 Cl02 Na04 116.08(3) . .
Mo01 Cl02 Na03 83.37(4) . 7_667
Na03 Cl02 Na03 92.80(3) . 7_667
Na04 Cl02 Na03 138.47(3) . 7_667
Cl02 Na03 Cl02 105.20(5) 3_565 2_665
Cl02 Na03 Cl02 105.20(5) 3_565 .
Cl02 Na03 Cl02 105.20(5) 2_665 .
Cl02 Na03 Cl02 156.13(8) 3_565 8_567
Cl02 Na03 Cl02 87.20(3) 2_665 8_567
Cl02 Na03 Cl02 90.63(4) . 8_567
Cl02 Na03 Cl02 87.20(3) 3_565 9_557
Cl02 Na03 Cl02 90.63(4) 2_665 9_557
Cl02 Na03 Cl02 156.13(8) . 9_557
Cl02 Na03 Cl02 72.09(6) 8_567 9_557
Cl02 Na03 Cl02 90.63(4) 3_565 7_667
Cl02 Na03 Cl02 156.13(8) 2_665 7_667
Cl02 Na03 Cl02 87.20(3) . 7_667
Cl02 Na03 Cl02 72.09(6) 8_567 7_667
Cl02 Na03 Cl02 72.09(6) 9_557 7_667
Cl02 Na03 Mo01 113.47(5) 3_565 7_667
Cl02 Na03 Mo01 113.47(5) 2_665 7_667
Cl02 Na03 Mo01 113.47(5) . 7_667
Cl02 Na03 Mo01 42.80(4) 8_567 7_667
Cl02 Na03 Mo01 42.80(4) 9_557 7_667
Cl02 Na03 Mo01 42.80(4) 7_667 7_667
Cl02 Na03 Na03 145.61(3) 3_565 7_677
Cl02 Na03 Na03 45.19(3) 2_665 7_677
Cl02 Na03 Na03 100.57(2) . 7_677
Cl02 Na03 Na03 42.01(4) 8_567 7_677
Cl02 Na03 Na03 77.81(5) 9_557 7_677
Cl02 Na03 Na03 113.22(9) 7_667 7_677
Mo01 Na03 Na03 75.26(7) 7_667 7_677
Cl02 Na03 Na03 45.19(3) 3_565 7_567
Cl02 Na03 Na03 100.57(2) 2_665 7_567
Cl02 Na03 Na03 145.61(3) . 7_567
Cl02 Na03 Na03 113.22(9) 8_567 7_567
Cl02 Na03 Na03 42.01(4) 9_557 7_567
Cl02 Na03 Na03 77.81(5) 7_667 7_567
Mo01 Na03 Na03 75.26(7) 7_667 7_567
Na03 Na03 Na03 113.76(5) 7_677 7_567
Cl02 Na03 Na03 100.57(2) 3_565 7_667
Cl02 Na03 Na03 145.61(3) 2_665 7_667
Cl02 Na03 Na03 45.19(3) . 7_667
Cl02 Na03 Na03 77.81(5) 8_567 7_667
Cl02 Na03 Na03 113.22(9) 9_557 7_667
Cl02 Na03 Na03 42.01(4) 7_667 7_667
Mo01 Na03 Na03 75.26(7) 7_667 7_667
Na03 Na03 Na03 113.76(5) 7_677 7_667
Na03 Na03 Na03 113.76(5) 7_567 7_667
Cl02 Na04 Cl02 94.16(4) 6_656 2_765
Cl02 Na04 Cl02 95.78(2) 6_656 5_566
Cl02 Na04 Cl02 167.42(3) 2_765 5_566
Cl02 Na04 Cl02 167.42(3) 6_656 3_675
Cl02 Na04 Cl02 95.78(2) 2_765 3_675
Cl02 Na04 Cl02 75.53(3) 5_566 3_675
Cl02 Na04 Cl02 75.53(3) 6_656 .
Cl02 Na04 Cl02 95.78(2) 2_765 .
Cl02 Na04 Cl02 94.16(4) 5_566 .
Cl02 Na04 Cl02 95.78(2) 3_675 .
Cl02 Na04 Cl02 95.78(2) 6_656 4_776
Cl02 Na04 Cl02 75.53(3) 2_765 4_776
Cl02 Na04 Cl02 95.78(2) 5_566 4_776
Cl02 Na04 Cl02 94.16(4) 3_675 4_776
Cl02 Na04 Cl02 167.42(3) . 4_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo01 Cl02 2.4521(8) 5_556
Mo01 Cl02 2.4521(8) 3_665
Mo01 Cl02 2.4521(8) 6_656
Mo01 Cl02 2.4521(8) 2_655
Mo01 Cl02 2.4521(8) .
Mo01 Cl02 2.4521(8) 4_666
Cl02 Na03 2.7485(13) .
Cl02 Na04 2.8045(8) .
Cl02 Na03 2.914(2) 7_667
Na03 Cl02 2.7485(13) 3_565
Na03 Cl02 2.7485(13) 2_665
Na03 Cl02 2.914(2) 8_567
Na03 Cl02 2.914(2) 9_557
Na03 Cl02 2.914(2) 7_667
Na04 Cl02 2.8045(8) 6_656
Na04 Cl02 2.8045(8) 2_765
Na04 Cl02 2.8045(8) 5_566
Na04 Cl02 2.8045(8) 3_675
Na04 Cl02 2.8045(8) 4_776
