Oxygen-Bound Trifluoromethoxide Complexes of Copper and Gold
Zhang, Cheng-Pan; Vicic, David A.; Organometallics 31 (2012) 7812–; doi:10.1021/om3002747

data_4079033
_publ_section_title
;
 Oxygen-Bound Trifluoromethoxide Complexes of Copper and Gold
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              7812
_journal_paper_doi               10.1021/om3002747
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C32 H46 Cu F3 N2 O2'
_chemical_formula_weight         611.27
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.494(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.783(3)
_cell_length_b                   15.794(4)
_cell_length_c                   19.398(5)
_cell_measurement_reflns_used    11654
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      3.06
_cell_volume                     3267.4(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32324
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.300
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7257 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.138(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     738
_refine_ls_number_reflns         14711
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0213P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                8081
_reflns_number_total             14711
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om3002747_si_002.cif
_cod_data_source_block           '_NHC_CuOCF3'
_cod_original_cell_volume        3267.2(15)
_cod_database_code               4079033