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_7003195
_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 H29 Cu N5 O4, 0.125(C8 O2)'
_chemical_formula_sum            'C47 H29 Cu N5 O4.25'
_chemical_formula_weight         795.29
_chemical_melting_point          205
_chemical_name_common
;
(5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-
bis(phenyl)porphyrinato) copper(ii)
;
_chemical_name_systematic
;
[5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-bis(phenyl)porphyrinato]
copper(II)
;
_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                68.8270(10)
_cell_angle_beta                 75.0110(10)
_cell_angle_gamma                82.700(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0786(8)
_cell_length_b                   12.1933(10)
_cell_length_c                   16.6574(13)
_cell_measurement_temperature    100
_cell_volume                     1842.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_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    0.0701
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7266
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                4846
_reflns_number_total             7261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713779f.txt
_cod_data_source_block           cu92
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003195