Structural and photophysical studies of trans-AB2C-substituted porphyrin ligands and their zinc and copper complexes
Heinze, Katja; Reinhart, Anja; Dalton Transactions  (2008) 469–480; doi:10.1039/b713779f

data_7003193
_publ_section_title
;
 Structural and photophysical studies of trans-AB2C-substituted
 porphyrin ligands and their zinc and copper complexes
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              469
_journal_page_last               480
_journal_paper_doi               10.1039/b713779f
_journal_year                    2008
_chemical_formula_moiety         'C46 H31 N5 O4'
_chemical_formula_sum            'C46 H31 N5 O4'
_chemical_formula_weight         717.76
_chemical_melting_point          410
_chemical_name_common
;5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-
bis(phenyl)porphyrin
;
_chemical_name_systematic
;
5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-bis(phenyl)porphyrin
;
_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                96.636(3)
_cell_angle_beta                 91.808(3)
_cell_angle_gamma                102.738(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5450(9)
_cell_length_b                   12.5885(18)
_cell_length_c                   23.214(3)
_cell_measurement_temperature    173
_cell_volume                     1849.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Smart1000'
_diffrn_measurement_method       'O-Scan '
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44414
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                5109
_reflns_number_total             8483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713779f.txt
_cod_data_source_block           ar92
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003193