Synthesis, Crystal Structures, and Redox Potentials of 2,3,12,13-Tetrasubstituted 5,10,15,20-Tetraphenylporphyrin Zinc(II) Complexes
Yuichi Terazono; Brian O. Patrick; David H. Dolphin; Inorganic Chemistry 41 (2002) 6703–6710; doi:10.1021/ic020339h

data_4318990
_publ_section_title
;
 Synthesis, Crystal Structures, and Redox Potentials of
 2,3,12,13-Tetrasubstituted 5,10,15,20-Tetraphenylporphyrin Zinc(II)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6703
_journal_page_last               6710
_journal_paper_doi               10.1021/ic020339h
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C54 H42 F12 N4 O3 Zn'
_chemical_formula_weight         1088.31
_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'
_audit_creation_date             1998-01-16
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                96.951(5)
_cell_angle_beta                 108.124(2)
_cell_angle_gamma                107.354(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0428(11)
_cell_length_b                   13.275(2)
_cell_length_c                   16.909(2)
_cell_measurement_reflns_used    15174
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.0
_cell_volume                     2383.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;

'DIRDIF92 PATTY (Beurskens, 1992)

;
_diffrn_ambient_temperature      180.2
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04503
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21568
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.767
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.841
_refine_ls_goodness_of_fit_ref   1.840
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_shift/su_max          0.0230
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0907
_reflns_number_gt                10728
_reflns_number_total             10728
_reflns_threshold_expression     I>0.00\s(I)
_cod_data_source_file            ic020339h_1.cif
_cod_data_source_block           1b(Zn(CF3)4TPP(EtOH)3)
_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        2383.2(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C54 H42 F12 N4 O3 Zn '
_cod_database_code               4318990