Unusual regioselective mercuration of metalloporphyrins and its potential applications
Sugiura, Ken-ichi; Kato, Aiko; Iwasaki, Kentaro; Miyasaka, Hitoshi; Yamashita, Masahiro; Hino, Shojun; Arnold, Dennis P.; Chemical Communications  (2007) 2046–; doi:10.1039/b618464b

data_7113195
_publ_section_title
;
 Unusual regioselective mercuration of metalloporphyrins and its potential
 applications
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2046
_journal_paper_doi               10.1039/b618464b
_journal_year                    2007
_chemical_formula_sum            'C48 H55 Cl Hg N4 Ni'
_chemical_formula_weight         982.73
_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'
_cell_angle_alpha                69.703(9)
_cell_angle_beta                 71.092(9)
_cell_angle_gamma                85.79(1)
_cell_formula_units_Z            4
_cell_length_a                   13.224(3)
_cell_length_b                   17.378(3)
_cell_length_c                   21.090(3)
_cell_measurement_reflns_used    6349
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.5
_cell_volume                     4296.2(14)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.8209
_diffrn_measured_fraction_theta_max 0.8209
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40432
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.56
_refine_diff_density_min         -0.82
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         4615
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.2464
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                4615
_reflns_number_total             22430
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b618464b.txt
_cod_data_source_block           '_kato'
_cod_original_cell_volume        4296.2(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C48 H55 Cl Hg N4 Ni '
_cod_database_code               7113195