Bis[μ-<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>:<i>S</i>']bis{[<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']mercury(II)}
Sewpersad, Shirveen; Van Zyl, Werner E.; Acta Crystallographica Section E 68 (2012) m1488–m1489; doi:10.1107/S1600536812046624

data_2236856
_publ_section_title
;
 Bis[\m-<i>O</i>-isopropyl
 (4-ethoxyphenyl)dithiophosphonato-\k^2^<i>S</i>:<i>S</i>']bis{[<i>O</i>-isopropyl
 (4-ethoxyphenyl)dithiophosphonato-\k^2^<i>S</i>,<i>S</i>']mercury(II)}
;
_journal_coeditor_code           FF2088
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1488
_journal_page_last               m1489
_journal_paper_doi               10.1107/S1600536812046624
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg2 (C11 H16 O2 P S2)4]'
_chemical_formula_moiety         'C44 H64 Hg2 O8 P4 S8'
_chemical_formula_sum            'C44 H64 Hg2 O8 P4 S8'
_chemical_formula_weight         1502.49
_chemical_name_systematic
;
Bis[\m-<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-
\k^2^<i>S</i>:<i>S</i>']bis{[<i>O</i>-isopropyl
(4-ethoxyphenyl)dithiophosphonato-\k^2^<i>S</i>,<i>S</i>']mercury(II)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.908(4)
_cell_angle_beta                 84.418(4)
_cell_angle_gamma                80.862(4)
_cell_formula_units_Z            1
_cell_length_a                   11.079(3)
_cell_length_b                   11.985(3)
_cell_length_c                   12.253(3)
_cell_measurement_reflns_used    34157
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      1.86
_cell_volume                     1429.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            34157
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.813
_exptl_absorpt_correction_T_max  0.5422
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                5622
_reflns_number_total             6382
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2088.cif
_cod_data_source_block           I
_cod_database_code               2236856
_cod_database_fobs_code          2236856