Bent metal carbene geometries in amido N-heterocyclic carbene complexes
Mungur, Shaheed A.; Liddle, Stephen T.; Wilson, Claire; Sarsfield, Mark J.; Arnold, Polly L.; Chemical Communications  (2004) 2738–2739; doi:10.1039/b410074c

data_7111459
_publ_section_title
;
 Bent metal carbene geometries in amido N-heterocyclic carbene complexes
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2738
_journal_page_last               2739
_journal_paper_doi               10.1039/b410074c
_journal_year                    2004
_chemical_formula_moiety         'C26 H48 Li2 N6'
_chemical_formula_sum            'C26 H48 Li2 N6'
_chemical_formula_weight         458.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   10.6274(13)
_cell_length_b                   19.835(3)
_cell_length_c                   28.003(3)
_cell_measurement_reflns_used    5125
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.2
_cell_volume                     5902.9(13)
_computing_cell_refinement       'Bruker SAINT v6.36a'
_computing_data_collection       'Bruker SMART v5.625'
_computing_data_reduction        'Bruker SAINT v6.36a; Bruker SHELXTL v6.12'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material
'enCIFer(Allen et al.,2004); PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41265
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .27
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0789P)^2^] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                2946
_reflns_number_total             5024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410074csup1.cif
_cod_data_source_block           litpcb
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7111459