Six-Coordinate Thallium(III) Porphyrin Triflate: Synthesis, Physiochemical Characteristics, and X-ray Crystal Structure of (Trifluoromethanesulfonato)(tetrahydrofuran) (meso-tetraphenylporphyrinato)thallium(III) Tetrahydrofuran Solvate, [Tl(tpp)(OSO2CF3)(THF).THF]
Jo-Yu Tung; Jyh-Horung Chen; Feng-Ling Liao; Sue-Lein Wang; Lian-Pin Hwang; Inorganic Chemistry 37 (1998) 6104–6108; doi:10.1021/ic9803199

data_4323180
_publ_section_title
;
 Six-Coordinate Thallium(III) Porphyrin Triflate: Synthesis,
 Physiochemical Characteristics, and X-ray Crystal Structure of
 (Trifluoromethanesulfonato)(tetrahydrofuran)
 (meso-tetraphenylporphyrinato)thallium(III) Tetrahydrofuran Solvate,
 [Tl(tpp)(OSO2CF3)(THF).THF]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6104
_journal_page_last               6108
_journal_paper_doi               10.1021/ic9803199
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C49H36F3N4O4STl, C4H8O'
_chemical_formula_sum            'C53 H44 F3 N4 O5 S Tl'
_chemical_formula_weight         1110.4
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           'International Table vol IV'
_cell_angle_alpha                90
_cell_angle_beta                 111.702(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2967(1)
_cell_length_b                   11.0937(1)
_cell_length_c                   23.1386(3)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      1.25
_cell_volume                     4602.23(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_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19597
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Columnar
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.93
_refine_ls_extinction_coef       0.23(11)
_refine_ls_extinction_method     F*=F[1+0.002\cF^2^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    'Riding model, fixed isotropic U'
_refine_ls_number_parameters     579
_refine_ls_R_factor_obs          0.0298
_refine_ls_shift/esd_max         0.017
_refine_ls_weighting_details     w^-1^=\s^2^(F)+0.0010F^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0413
_reflns_number_observed          4641
_reflns_number_total             5015
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            ic9803199.cif
_cod_data_source_block           Tl(tpp)(OSO2CF3)(THF).THF
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w^-1^=\s^2^(F)+0.0010F^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w^-1^=\s^2^(F)+0.0010F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4602.2(10)
_cod_database_code               4323180