{3,3'-Bis[(anthracen-9-yl)methyl]-1,1'-[(ethane-1,2-diyldioxy)bis(ethane-1,2-diyl)]bis(imidazol-2-ylidene)}mercury(II) bis(hexafluoridophosphate) acetonitrile disolvate
Wang, Jun-Wen; Guo, Yue; Dong, Gui-Ying; Gu, Yu; Bai, Di-Si; Acta Crystallographica Section E 68 (2012) m302–; doi:10.1107/S1600536812005958

data_2234026
_publ_section_title
;
 {3,3'-Bis[(anthracen-9-yl)methyl]-1,1'-[(ethane-1,2-diyldioxy)bis(ethane-1,2-diyl)]bis(imidazol-2-ylidene)}mercury(II)
 bis(hexafluoridophosphate) acetonitrile disolvate
;
_journal_coeditor_code           VN2031
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m302
_journal_paper_doi               10.1107/S1600536812005958
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg (C42 H38 N4 O2)] (P F6)2, 2C2 H3 N'
_chemical_formula_moiety         'C42 H38 Hg N4 O2 2+, 2(F6 P -), 2(C2 H3 N)'
_chemical_formula_sum            'C46 H44 F12 Hg N6 O2 P2'
_chemical_formula_weight         1203.4
_chemical_name_systematic
;
{3,3'-Bis[(anthracen-9-yl)methyl]-1,1'-[(ethane-1,2-diyldioxy)bis(ethane-
1,2-diyl)]bis(imidazol-2-ylidene)}mercury(II)
bis(hexafluoridophosphate) acetonitrile disolvate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.774(5)
_cell_length_b                   9.774(3)
_cell_length_c                   24.250(6)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.66
_cell_volume                     4687(2)
_computing_cell_refinement       'SAINT (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        'SAINT (Bruker 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25351
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.446
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.801
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                3011
_reflns_number_total             4804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2031.cif
_cod_data_source_block           I
_cod_database_code               2234026
_cod_database_fobs_code          2234026