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_4104447
_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_sum            'C63 H54 Cl3 N3 O3.5 P'
_chemical_formula_weight         1046.41
_chemical_name_systematic
; 
 ? 
;
_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                105.37(3)
_cell_angle_beta                 90.18(3)
_cell_angle_gamma                94.18(3)
_cell_formula_units_Z            4
_cell_length_a                   16.573(3)
_cell_length_b                   18.521(4)
_cell_length_c                   19.981(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5896(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         20664
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1580P)^2^+2.5294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2938
_reflns_number_gt                11882
_reflns_number_total             20664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902310n_si_002.cif
_cod_data_source_block           mjp_l
_cod_original_formula_sum        'C63 H54 Cl3 N3 O3.50 P'
_cod_database_code               4104447