Copper(II) and copper(III) complexes of pyrrole-appended oxacarbaporphyrin.
Pawlicki, Miłosz; Kańska, Izabela; Latos-Grazyński, Lechosław; Inorganic chemistry 46 (2007) 6575–6584; doi:10.1021/ic700631t

data_4339264
_publ_section_title
;
 Copper(II) and copper(III) complexes of pyrrole-appended
 oxacarbaporphyrin.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6575
_journal_page_last               6584
_journal_paper_doi               10.1021/ic700631t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C50 H34 Cu N4 O'
_chemical_formula_weight         770.35
_chemical_name_systematic
; 
5,20-diphenyl-10,15-di-p-tolil-2-pirolil-21-carbaporphyrinato copper(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.608(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3208(19)
_cell_length_b                   23.474(5)
_cell_length_c                   14.752(3)
_cell_measurement_reflns_used    26953
_cell_measurement_temperature    100(2)
_cell_volume                     3542.5(12)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, 1995-2003)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_molecular_graphics    'XP (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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 0.990
_diffrn_measurement_device_type  'Xcalibur PX \k-geometry diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1111
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26953
_diffrn_reflns_theta_full        70.78
_diffrn_reflns_theta_max         70.78
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED(Oxford Diffraction, 1995-2003)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.781
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                3145
_reflns_number_total             6435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700631t-file001.cif
_cod_data_source_block           mp_dc_3
_cod_original_cell_volume        3542.6(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339264