 
data_b
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
  (Hg6P4)(CrCl6)Cl
;
_chemical_name_common             'Cl7 Cr Hg6 P4'
_chemical_melting_point            'not measured'
_chemical_formula_moiety          'Cl7 Cr Hg6 P4'
_chemical_formula_sum
 'Cl7 Cr Hg6 P4' 
_chemical_formula_weight          1627.57

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'P'  'P'   0.1023   0.0942
 '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'
 'Cr'  'Cr'   0.3209   0.6236
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Hg'  'Hg'  -2.3894   9.2266
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            205
_space_group_name_H-M_alt         'P a -3'
_space_group_name_Hall            '-P 2ac 2ab 3'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 'z, x, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z, x'
 '-y, z+1/2, -x+1/2'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z, x+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 '-z, -x, -y'
 '-z-1/2, x-1/2, y'
 'z-1/2, x, -y-1/2'
 'z, -x-1/2, y-1/2'
 '-y, -z, -x'
 'y, -z-1/2, x-1/2'
 '-y-1/2, z-1/2, x'
 'y-1/2, z, -x-1/2'
 
_cell_length_a                    11.7364(3)
_cell_length_b                    11.7364(3)
_cell_length_c                    11.7364(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1616.61(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'block'        
_exptl_crystal_colour             'yellow'       
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_method     'not measured'              
_exptl_crystal_density_diffrn     6.687          
_exptl_crystal_F_000              2732
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.1  
_exptl_crystal_size_mid           0.1  
_exptl_crystal_size_min           0.05 
_exptl_absorpt_coefficient_mu     58.930
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.21913 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Enhance (Mo) X-ray Source'                       
_diffrn_measurement_device_type   'Goniometer KM4/Xcalibur, detector: Sapphire3' 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  16.0238 
_diffrn_reflns_number             18208
_diffrn_reflns_av_unetI/netI      0.0242
_diffrn_reflns_av_R_equivalents   0.1183
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          3.472
_diffrn_reflns_theta_max          25.489
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.002
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    1.002
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   1.002
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              506
_reflns_number_gt                 453
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0469P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00078(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          506
_refine_ls_number_parameters      30
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0284
_refine_ls_R_factor_gt            0.0264
_refine_ls_wR_factor_ref          0.0687
_refine_ls_wR_factor_gt           0.0681
_refine_ls_goodness_of_fit_ref    1.097
_refine_ls_restrained_S_all       1.097
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Hg1 Hg 0.46066(3) 0.19408(3) 0.29932(3) 0.0099(2) Uani 1 1 d . . . . .
Cr1 Cr 0.5000 0.0000 0.0000 0.0044(7) Uani 1 6 d S T P . .
P1 P 0.66125(18) 0.16125(18) 0.33875(18) 0.0029(8) Uani 1 3 d S T P . .
P2 P 0.26991(19) 0.26991(19) 0.26991(19) 0.0052(8) Uani 1 3 d S T P . .
Cl1 Cl 0.45553(19) 0.19116(19) 0.03812(19) 0.0079(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0000 0.0000 0.0000 0.0332(18) Uani 1 6 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Hg1 P1 2.4300(14) . ?
Hg1 P2 2.4337(15) . ?
Cr1 Cl1 2.346(2) . ?
Cr1 Cl1 2.346(2) 24_656 ?
Cr1 Cl1 2.346(2) 12_554 ?
Cr1 Cl1 2.346(2) 13_655 ?
Cr1 Cl1 2.346(2) 18_655 ?
Cr1 Cl1 2.346(2) 6 ?
P1 P2 2.209(5) 14_656 ?
P1 Hg1 2.4300(14) 11_556 ?
P1 Hg1 2.4300(14) 8_645 ?
P2 P1 2.209(5) 14_556 ?
P2 Hg1 2.4337(15) 5 ?
P2 Hg1 2.4337(15) 9 ?
 
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
 _geom_angle_publ_flag
P1 Hg1 P2 167.47(9) . . ?
Cl1 Cr1 Cl1 89.31(8) . 24_656 ?
Cl1 Cr1 Cl1 90.69(8) . 12_554 ?
Cl1 Cr1 Cl1 180.00(15) 24_656 12_554 ?
Cl1 Cr1 Cl1 180.0 . 13_655 ?
Cl1 Cr1 Cl1 90.69(8) 24_656 13_655 ?
Cl1 Cr1 Cl1 89.31(8) 12_554 13_655 ?
Cl1 Cr1 Cl1 89.31(8) . 18_655 ?
Cl1 Cr1 Cl1 90.69(8) 24_656 18_655 ?
Cl1 Cr1 Cl1 89.31(8) 12_554 18_655 ?
Cl1 Cr1 Cl1 90.69(8) 13_655 18_655 ?
Cl1 Cr1 Cl1 90.69(8) . 6 ?
Cl1 Cr1 Cl1 89.31(8) 24_656 6 ?
Cl1 Cr1 Cl1 90.69(8) 12_554 6 ?
Cl1 Cr1 Cl1 89.31(8) 13_655 6 ?
Cl1 Cr1 Cl1 180.00(15) 18_655 6 ?
P2 P1 Hg1 110.97(8) 14_656 11_556 ?
P2 P1 Hg1 110.97(8) 14_656 8_645 ?
Hg1 P1 Hg1 107.93(9) 11_556 8_645 ?
P2 P1 Hg1 110.97(8) 14_656 . ?
Hg1 P1 Hg1 107.93(9) 11_556 . ?
Hg1 P1 Hg1 107.94(9) 8_645 . ?
P1 P2 Hg1 113.69(8) 14_556 . ?
P1 P2 Hg1 113.69(8) 14_556 5 ?
Hg1 P2 Hg1 104.94(9) . 5 ?
P1 P2 Hg1 113.69(8) 14_556 9 ?
Hg1 P2 Hg1 104.94(9) . 9 ?
Hg1 P2 Hg1 104.94(9) 5 9 ?
 
_refine_diff_density_max    1.866
_refine_diff_density_min   -2.755
_refine_diff_density_rms    0.416

_shelxl_version_number 2013-2




