Lithium Complexes of Neutral Bis-NHC Ligands
Brendel, Matthias; Wenz, Jan; Shishkov, Igor V.; Rominger, Frank; Hofmann, Peter; Organometallics 34 (2015) 669–; doi:10.1021/om501229b

data_4085396
_publ_section_title
;
 Lithium Complexes of Neutral Bis-NHC Ligands
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              669
_journal_paper_doi               10.1021/om501229b
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C39 H56 Br Li N4 O2'
_chemical_formula_weight         699.72
_chemical_name_common            '4 in manuscript'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 129.0936(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4410(17)
_cell_length_b                   14.6684(12)
_cell_length_c                   15.7400(13)
_cell_measurement_reflns_used    8123
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.45
_cell_volume                     3842.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24370
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.641
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
; 
 Flack x determined using 3037 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.023(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         10390
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                7730
_reflns_number_total             10390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501229b_si_002.cif
_cod_data_source_block           mbl27
_cod_depositor_comments
'Adding full bibliography for 4085393--4085398.cif.'
_cod_database_code               4085396
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.793
_shelxl_version_number           2013-3
_shelx_res_checksum              57590
_shelx_hkl_checksum              6296