Organocopper(II) Complex of 21-Diphenylphosphoryl-Carbaporpholactone Hybrid: A Side-On Coordination Mode of Copper(II)
Norbert Grzegorzek; Miłosz Pawlicki; Ludmiła Szterenberg; Lechosław Latos-Grażyński; Journal of the American Chemical Society 131 (2009) 7224–7225; doi:10.1021/ja902310n

data_4104446
_publ_section_title
;
 Organocopper(II) Complex of 21-Diphenylphosphoryl-Carbaporpholactone
 Hybrid: A Side-On Coordination Mode of Copper(II)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7224
_journal_page_last               7225
_journal_paper_doi               10.1021/ja902310n
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         C
_chemical_formula_sum            'C60 H44 Cl4 Cu N3 O3 P'
_chemical_formula_weight         1091.29
_chemical_name_systematic
; 
5,20-diphenyl-10,15-ditolyl-2-oksa-3-okso-21
-diphenylphosphoryloporhyrinato copper(II)
dichloromathane disolvate 
;
_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                68.08(3)
_cell_angle_beta                 76.48(3)
_cell_angle_gamma                76.01(3)
_cell_formula_units_Z            2
_cell_length_a                   10.934(2)
_cell_length_b                   14.085(3)
_cell_length_c                   18.360(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2512.8(11)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction,Poland Sp. z o.o)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction,Poland Sp. z o.o)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction,Poland Sp. z o.o)'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_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 0.996
_diffrn_measured_fraction_theta_max 0.611
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       '\w 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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30638
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         36.75
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         15363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                10172
_reflns_number_total             15363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902310n_si_001.cif
_cod_data_source_block           mjp_cu
_cod_original_cell_volume        2512.9(9)
_cod_database_code               4104446