Bis(diphenylphosphinato-κ<i>O</i>)bis(diphenylphosphinic acid-κ<i>O</i>)bis(pyridine-κ<i>N</i>)mercury(II)
Márcia R. Siqueira; Javier Ellena; Robert A. Burrow; Acta Crystallographica Section E 62 (2006) m816–m818; doi:10.1107/S1600536806009469

data_2208694
_publ_section_title
;
 Bis(diphenylphosphinato-\k<i>O</i>)bis(diphenylphosphinic
 acid-\k<i>O</i>)bis(pyridine-\k<i>N</i>)mercury(II)
;
_journal_coeditor_code           OM6291
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m816
_journal_page_last               m818
_journal_paper_doi               10.1107/S1600536806009469
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Hg (C12 H10 O2 P)2 (C5 H5 N)2 (C12 H11 O2 P)2]'
_chemical_formula_moiety         'C58 H52 Hg N2 O8 P4'
_chemical_formula_sum            'C58 H52 Hg N2 O8 P4'
_chemical_formula_weight         1229.49
_chemical_name_systematic
;
Bis(diphenylphosphinato-\kO)bis(diphenylphosphinic
acid-\kO)bis(pyridine-\kN)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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.853(2)
_cell_angle_beta                 109.278(2)
_cell_angle_gamma                95.797(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4511(3)
_cell_length_b                   12.3528(5)
_cell_length_c                   12.6391(4)
_cell_measurement_reflns_used    27102
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1340.19(8)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction
'Denzo (Otwinowski & Minor, 1997) and Scalepack'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25466
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.141
_refine_diff_density_min         -1.506
_refine_ls_extinction_coef       0.0051(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+1.7278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                5482
_reflns_number_total             6145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6291.cif
_cod_data_source_block           I
_cod_database_code               2208694
_cod_database_fobs_code          2208694