Monovalent chiral-at-copper complexes: halide-controlled diastereoselectivity
Paul D. Newman; Kingsley J. Cavell; Benson M. Kariuki; Chem.Commun. 48 (2012) 6511–; doi:10.1039/c2cc33036a

data_7107944
_publ_section_title
;
 Monovalent chiral-at-copper complexes: halide-controlled
 diastereoselectivity
;
_journal_name_full               Chem.Commun.
_journal_page_first              6511
_journal_paper_doi               10.1039/c2cc33036a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C47 H46 Cu I N2 P2, C7 H8'
_chemical_formula_sum            'C54 H54 Cu I N2 P2'
_chemical_formula_weight         983.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                99.611(3)
_cell_angle_beta                 94.095(2)
_cell_angle_gamma                101.605(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5163(5)
_cell_length_b                   12.2376(6)
_cell_length_c                   18.5565(6)
_cell_measurement_reflns_used    7699
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.17
_cell_volume                     2292.79(18)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0001
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10672
_diffrn_reflns_theta_full        23.21
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.7870
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         10672
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0452P)^2^+24.2490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                7699
_reflns_number_total             10672
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc33036a.txt
_cod_data_source_block           kjc1213
_cod_original_cell_volume        2292.79(17)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7107944