Metal Complexes of N-Tosylamidoporphyrin: cis-Acetato-N-tosylimido- -meso-tetraphenylporphyrinatothallium(III) and trans-Acetato-N-tosylimido- -meso-tetraphenylporphyrinatogallium(III)
Jo-Yu Tung; Jyh-Iuan Jang; Chu-Chieh Lin; Jyh-Horung Chen; Lian-Pin Hwang; Inorganic Chemistry 39 (2000) 1106–1112; doi:10.1021/ic9911318

data_4300201
_publ_section_title
;
Metal Complexes of N-Tosylamidoporphyrin: cis-Acetato-N-tosylimido-
-meso-tetraphenylporphyrinatothallium(III) and trans-Acetato-N-tosylimido-
-meso-tetraphenylporphyrinatogallium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1106
_journal_page_last               1112
_journal_paper_doi               10.1021/ic9911318
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C53 H38 N5 O4 S Tl (CHCl3)0.75'
_chemical_formula_sum            'C53.75 H38.75 Cl2.25 N5 O4 S Tl'
_chemical_formula_weight         1134.8
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-IRIS
_cell_angle_alpha                90
_cell_angle_beta                 90.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.501(1)
_cell_length_b                   22.807(2)
_cell_length_c                   18.125(2)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      5.33
_cell_volume                     5166.9(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Simens P4'
_diffrn_measurement_method       \q-2\q
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.104
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10511
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.331
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelpiped
_exptl_crystal_F_000             2254
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.327
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                6093
_reflns_number_total             10038
_reflns_threshold_expression     >4sigma(F)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5166.9(11)
_cod_database_code               4300201