Synthesis, Reactivity, and Catalytic Applications of Isolable (NHC)Cu(CHF2) Complexes
Bour, James R.; Kariofillis, Stavros K.; Sanford, Melanie S.; Organometallics 36 (2017) 1220–; doi:10.1021/acs.organomet.7b00025

data_4087290
_publ_section_title
;
 Synthesis, Reactivity, and Catalytic Applications of Isolable
 (NHC)Cu(CHF2) Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1220
_journal_paper_doi               10.1021/acs.organomet.7b00025
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C28 H39 Cu F2 N2'
_chemical_formula_sum            'C28 H39 Cu F2 N2'
_chemical_formula_weight         505.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90.5685(16)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.5944(6)
_cell_length_b                   18.9208(4)
_cell_length_c                   16.8763(3)
_cell_measurement_reflns_used    30104
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.8120
_cell_measurement_theta_min      2.5890
_cell_volume                     10726.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            126576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.921
_diffrn_reflns_theta_min         2.631
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       cube
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.536
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         16658
_refine_ls_number_restraints     567
_refine_ls_restrained_S_all      1.451
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+19.2700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13387
_reflns_number_total             16658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00025_si_002.cif
_cod_data_source_block           jrb3013a_twin1_hklf5
_cod_database_code               4087290
_shelxl_version_number           2014/6
_shelx_res_checksum              55593
_shelx_hkl_checksum              93724