(3-Acetylpyridine-κ<i>N</i>)chlorobis(triphenylphosphine-κ<i>P</i>)copper(I): a suitable candidate for absolute asymmetric synthesis?
Lennartson, Anders; Salo, Kent; Håkansson, Mikael; Acta Crystallographica Section E 62 (2006) m1569–m1571; doi:10.1107/S1600536806021714

data_2209385
_publ_section_title
;(3-Acetylpyridine-\k<i>N</i>)chlorobis(triphenylphosphine-\k<i>P</i>)copper(I):
 a suitable candidate for absolute asymmetric synthesis?
;
_journal_coeditor_code           BH2021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1569
_journal_page_last               m1571
_journal_paper_doi               10.1107/S1600536806021714
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu Cl (C7 H7 N O) (C18 H15 P)2]'
_chemical_formula_moiety         'C43 H37 Cl Cu N O P2'
_chemical_formula_sum            'C43 H37 Cl Cu N O P2'
_chemical_formula_weight         744.68
_chemical_name_systematic
;
(3-Acetylpyridine-\kN)chlorobis(triphenylphosphine-\kP)copper(I)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.547(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7903(18)
_cell_length_b                   37.266(6)
_cell_length_c                   10.917(2)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.31
_cell_volume                     3593.6(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLUTON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 105
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS IIC image-plate'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0575P)^2^+0.8762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                5490
_reflns_number_total             7029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209385
_cod_database_fobs_code          2209385