Dichlorido(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')mercury(II) acetonitrile hemisolvate
Ahmadi, Roya; Kalateh, Khadijeh; Alizadeh, Robabeh; Khoshtarkib, Zeinab; Amani, Vahid; Acta Crystallographica Section E 65 (2009) m848–m849; doi:10.1107/S1600536809024180

data_2222722
_publ_section_title
;Dichlorido(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')mercury(II)
 acetonitrile hemisolvate
;
_journal_coeditor_code           HK2718
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m848
_journal_page_last               m849
_journal_paper_doi               10.1107/S1600536809024180
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg Cl2 (C26 H20 N2)], 0.5C2 H3 N'
_chemical_formula_moiety         'C26 H20 Cl2 Hg N2, 0.5(C2 H3 N)'
_chemical_formula_sum            'C27 H21.5 Cl2 Hg N2.5'
_chemical_formula_weight         652.46
_chemical_name_systematic
;
Dichlorido(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')mercury(II) acetonitrile hemisolvate
;
_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                107.537(4)
_cell_angle_beta                 101.924(4)
_cell_angle_gamma                100.138(4)
_cell_formula_units_Z            4
_cell_length_a                   11.7514(6)
_cell_length_b                   14.1283(7)
_cell_length_c                   16.1311(8)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      1.68
_cell_volume                     2415.8(2)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27210
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.611
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+6.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                11253
_reflns_number_total             12974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2718.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C27 H21.5 Cl2 Hg1 N2.5'
_cod_database_code               2222722
_cod_database_fobs_code          2222722