Mercury Complexes of meso-Tetra-(p-cyanophenyl)porphyrin and N-methylporphyrin: meso- Tetra(p-cyanophenyl)porphyrinatomercury(II) and Chloro(N-methyl-meso- tetraphenylporphyrinato)mercury(II)
Ming-Cheng Wang; Long-Seen Sue; Bing-Chung Liau; Bao-Tsan Ko; Shanmugham Elango; Jyh-Horung Chen; Inorganic Chemistry 40 (2001) 6064–6068; doi:10.1021/ic010275v

data_4320458
_publ_section_title
;
 Mercury Complexes of meso-Tetra-(p-cyanophenyl)porphyrin and
 N-methylporphyrin: meso- Tetra(p-cyanophenyl)porphyrinatomercury(II) and
 Chloro(N-methyl-meso- tetraphenylporphyrinato)mercury(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6064
_journal_page_last               6068
_journal_paper_doi               10.1021/ic010275v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C46 H33 Cl3 Hg N4'
_chemical_formula_weight         948.70
_chemical_name_systematic
;
 ?
;
_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                67.6500(10)
_cell_angle_beta                 88.6980(10)
_cell_angle_gamma                64.5910(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6343(9)
_cell_length_b                   13.3035(9)
_cell_length_c                   13.9524(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1931.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10784
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.232
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_refine_diff_density_max         2.321
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                6929
_reflns_number_total             7382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010275v_2.cif
_cod_data_source_block           chen77m{Hg(N-Me-tpp)Cl}(compound2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320458