Copper(II) Thiaethyneporphyrin and Copper(II) 21-Phosphoryl N-confused Porphyrin Hybrids. Intramolecular Copper(II)-Carbon Interaction Inside of a Porphyrinoid Surrounding
Norbert Grzegorzek; Elżbieta Nojman; Ludmiła Szterenberg; Lechosław Latos-Grażyński; Inorganic Chemistry 52 (2013) 2599–2606; doi:10.1021/ic302631d

data_4334030
_publ_section_title
;
 Copper(II) Thiaethyneporphyrin and Copper(II) 21-Phosphoryl N-confused
 Porphyrin Hybrids. Intramolecular Copper(II)-Carbon Interaction Inside of
 a Porphyrinoid Surrounding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2599
_journal_page_last               2606
_journal_paper_doi               10.1021/ic302631d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         C60H45N4OPCu(CH2Cl2)0.5(C6H14)
_chemical_formula_sum            'C64 H54 Cl2 Cu N4 O P'
_chemical_formula_weight         1060.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                82.400(2)
_cell_angle_beta                 77.498(2)
_cell_angle_gamma                67.497(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2516(4)
_cell_length_b                   14.4000(4)
_cell_length_c                   14.6430(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2516.47(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.908
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23193
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86091
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11981
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                7982
_reflns_number_total             11981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302631d_si_002.cif
_cod_data_source_block           CuP(21)NCP
_cod_original_cell_volume        2516.48(12)
_cod_database_code               4334030