Cationic Copper(I) Carbene Complexes: Synthesis and Structures of a Tricoordinate Copper(I) Carbene Water Complex and a Dicoordinate Carbene Complex
López, Luis A.; Barrio, Pablo; Borge, Javier; Organometallics 31 (2012) 7844–; doi:10.1021/om300925w

data_4079664
_publ_section_title
;
 Cationic Copper(I) Carbene Complexes: Synthesis and Structures of a
 Tricoordinate Copper(I) Carbene Water Complex and a Dicoordinate Carbene
 Complex
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              7844
_journal_paper_doi               10.1021/om300925w
_journal_volume                  31
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_compound_source        synthesis
_chemical_formula_moiety         '[C19 H27.50 Cu N O2.25] 1+,[P F6] 1-'
_chemical_formula_sum            'C19 H27.5 Cu F6 N O2.25 P'
_chemical_formula_weight         514.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            8
_cell_length_a                   7.87630(10)
_cell_length_b                   12.4621(2)
_cell_length_c                   46.7798(7)
_cell_measurement_reflns_used    25241
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.051
_cell_measurement_theta_min      1.481
_cell_volume                     4591.68(12)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99.2 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1368
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            19341
_diffrn_reflns_theta_full        69.22
_diffrn_reflns_theta_max         69.22
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2116
_exptl_crystal_preparation
;
 Crystallization solvents: dichloromethane and hexane
;
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack (1983), 3436 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.730
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4492
_reflns_number_total             8066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300925w_si_002.cif
_cod_data_source_block           34
_cod_original_formula_sum        'C19 H27.50 Cu F6 N O2.25 P'
_cod_database_code               4079664