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_4300202
_publ_section_title
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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_sum            'C53 H38 Ga N5 O4 S'
_chemical_formula_weight         910.66
_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                82.6610(10)
_cell_angle_beta                 72.5780(10)
_cell_angle_gamma                73.4610(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5126(8)
_cell_length_b                   12.9912(9)
_cell_length_c                   16.7857(11)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2293.8(3)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1939
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23483
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                4092
_reflns_number_total             10396
_reflns_threshold_expression     >2sigma(I)
_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 
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_cod_database_code               4300202