Bis[2-(2-isopropylphenylimino)phenyl]mercury(II)
Flower, Kevin R.; Pritchard, Robin G.; Acta Crystallographica Section E 62 (2006) m1469–m1470; doi:10.1107/S1600536806020150

data_2209648
_publ_section_title
;
 Bis[2-(2-isopropylphenylimino)phenyl]mercury(II)
;
_journal_coeditor_code           SG2030
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1469
_journal_page_last               m1470
_journal_paper_doi               10.1107/S1600536806020150
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Hg (C16 H16 N)2]'
_chemical_formula_moiety         'C32 H32 Hg1 N2'
_chemical_formula_sum            'C32 H32 Hg N2'
_chemical_formula_weight         645.19
_chemical_name_systematic
;
Bis[2-(2-isopropylphenylimino)phenyl]mercury(I)
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.585(3)
_cell_length_b                   8.2963(17)
_cell_length_c                   13.244(3)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1354.6(5)
_computing_cell_refinement
;
DENZO and COLLECT
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
;
_computing_data_reduction
;
DENZO and COLLECT
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9987
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    5.703
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.4623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.6915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                2244
_reflns_number_total             3078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2030.cif
_cod_data_source_block           I
_cod_original_cell_volume        1354.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209648
_cod_database_fobs_code          2209648