(4,7-Diphenyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
Yousefi, Mohammad; Rashidi Vahid, Rabin; Amani, Vahid; Arab Chamjangali, Mansour; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1339–m1340; doi:10.1107/S160053680803081X

data_2219620
_publ_section_title
(4,7-Diphenyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
_journal_coeditor_code           HK2540
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1339
_journal_page_last               m1340
_journal_paper_doi               10.1107/S160053680803081X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg I2 (C24 H16 N2)]'
_chemical_formula_moiety         'C24 H16 Hg I2 N2'
_chemical_formula_sum            'C24 H16 Hg I2 N2'
_chemical_formula_weight         786.78
_chemical_name_systematic
;
(4,7-Diphenyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.673(3)
_cell_length_b                   8.8964(18)
_cell_length_c                   16.823(3)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.10
_cell_volume                     2355.7(9)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19129
_diffrn_reflns_theta_full        29.34
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.167
_exptl_absorpt_correction_T_max  0.080
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.105
_refine_ls_extinction_coef       0.0086(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.085P)^2^+4.523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                5356
_reflns_number_total             6340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2540.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219620
_cod_database_fobs_code          2219620