(NHC)CuI(NHC = N-Heterocyclic Carbene) Complexes as Efficient Catalysts for the Reduction of Carbonyl Compounds
Kaur, Harneet; Zinn, Fabiano Kauer; Stevens, Edwin D.; Nolan, Steven P.; Organometallics 23 (2004) 1157–; doi:10.1021/om034285a

data_4076265
_publ_section_title
;
 (NHC)CuI(NHC = N-Heterocyclic Carbene) Complexes as Efficient Catalysts
 for the Reduction of Carbonyl Compounds
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1157
_journal_paper_doi               10.1021/om034285a
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C27 H36 Cl Cu N2'
_chemical_formula_weight         487.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6855(10)
_cell_length_b                   12.7453(12)
_cell_length_c                   19.1833(18)
_cell_measurement_reflns_used    10508
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.341
_cell_measurement_theta_min      2.124
_cell_volume                     2612.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19466
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.810105
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
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_exptl_crystal_size_mid          0.40
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_refine_ls_number_restraints     130
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_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                1209
_reflns_number_total             1717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034285asi20031107_035155.cif
_cod_data_source_block           nol138m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4076265