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_7003194
_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         'C50 H35.5 N5 O5 Zn, C2 H4 O0.5'
_chemical_formula_sum            'C52 H39.5 N5 O5.5 Zn'
_chemical_formula_weight         887.76
_chemical_melting_point          205
_chemical_name_common
;
(5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-
bis(phenyl)porphyrinato) (tetrahydrofuran)zinc(ii)
;
_chemical_name_systematic
;
[5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-bis(phenyl)porphyrinato]
(tetrahydrofuran)zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8840(8)
_cell_length_b                   31.4296(19)
_cell_length_c                   21.9485(13)
_cell_measurement_temperature    100
_cell_volume                     8703.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.1374
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            216499
_diffrn_reflns_theta_full        32.20
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3684
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         14625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.0959
_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^)+(0.1731P)^2^+27.9828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.3360
_reflns_number_gt                7230
_reflns_number_total             14625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713779f.txt
_cod_data_source_block           ar221
_cod_original_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'C52 H39.50 N5 O5.50 Zn'
_cod_database_code               7003194