The Synthesis and Characterization of Compounds of the Type Hg{1-C6H4-2-C(H)NC6H5-nRn}2
Kevin R. Flower; Victoria J. Howard; Shakil Naguthney; Robin G. Pritchard; John E. Warren; Alan T. McGown; Inorganic Chemistry 41 (2002) 1907–1912; doi:10.1021/ic010881q

data_4317772
_publ_section_title
;
 The Synthesis and Characterization of Compounds of the Type
 Hg{1-C6H4-2-C(H)NC6H5-nRn}2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1907
_journal_page_last               1912
_journal_paper_doi               10.1021/ic010881q
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H30 Hg1 N4'
_chemical_formula_structural     'C30 H30 HG1 N4'
_chemical_formula_sum            'C30 H30 Hg N4'
_chemical_formula_weight         647.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2001-08-10T09:27:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.8510(10)
_cell_angle_beta                 89.3570(10)
_cell_angle_gamma                87.206(2)
_cell_formula_units_Z            1
_cell_length_a                   6.20000(10)
_cell_length_b                   9.2315(2)
_cell_length_c                   10.9069(3)
_cell_measurement_reflns_used    7218
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     621.86(2)
_computing_cell_refinement
;
 'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
;
_computing_data_collection
;
 'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
;
_computing_data_reduction
;
        'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9549
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    6.214
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_correction_T_min  0.2011
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program
 SORTAV
  See R.H. Blessing, Acta Crysta (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.855
_refine_diff_density_min         -2.34
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                2796
_reflns_number_total             2800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010881q_1.cif
_cod_data_source_block           a
_cod_database_code               4317772