[1-(1<i>H</i>-Imidazo[4,5-<i>f</i>][1,10]phenanthrolin-2-yl)naphthalen-2-ol-κ^2^<i>N</i>^7^,<i>N</i>^8^]diiodidomercury(II)
Li, Tian-Le; Acta Crystallographica Section E 67 (2011) m1396–; doi:10.1107/S1600536811037160

data_2231829
_publ_section_title
;
 [1-(1<i>H</i>-Imidazo[4,5-<i>f</i>][1,10]phenanthrolin-2-yl)naphthalen-2-ol-\k^2^<i>N</i>^7^,<i>N</i>^8^]diiodidomercury(II)
;
_journal_coeditor_code           BT5643
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1396
_journal_paper_doi               10.1107/S1600536811037160
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg I2 (C23 H14 N4 O)]'
_chemical_formula_moiety         'C23 H14 Hg I2 N4 O'
_chemical_formula_sum            'C23 H14 Hg I2 N4 O'
_chemical_formula_weight         816.77
_chemical_name_systematic
;
[1-(1<i>H</i>-Imidazo[4,5-<i>f</i>][1,10]phenanthrolin-2-yl)naphthalen-2-ol-
\k^2^<i>N</i>^7^,<i>N</i>^8^]diiodidomercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.4720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4271(10)
_cell_length_b                   7.3026(5)
_cell_length_c                   21.1337(15)
_cell_measurement_reflns_used    4351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.93
_cell_volume                     2219.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11586
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.739
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.5359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3217
_reflns_number_total             4351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5643.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231829
_cod_database_fobs_code          2231829