(2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>S</i>)mercury(II)
Alizadeh, Robabeh; Acta Crystallographica Section E 65 (2009) m817–m818; doi:10.1107/S1600536809023228

data_2222360
_publ_section_title
(2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>S</i>)mercury(II)
_journal_coeditor_code           HK2711
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m817
_journal_page_last               m818
_journal_paper_doi               10.1107/S1600536809023228
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg (N C S)2 (C26 H20 N2)]'
_chemical_formula_moiety         'C28 H20 Hg1 N4 S2'
_chemical_formula_sum            'C28 H20 Hg N4 S2'
_chemical_formula_weight         677.21
_chemical_name_systematic
;
(2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>S</i>)mercury(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5907(3)
_cell_length_b                   24.0254(10)
_cell_length_c                   28.5284(14)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      1.66
_cell_volume                     5202.7(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            56419
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.101
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.548
_refine_diff_density_min         -1.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+12.3403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                4018
_reflns_number_total             7051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2711.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C28 H20 Hg1 N4 S2'
_cod_database_code               2222360
_cod_database_fobs_code          2222360