Carbon monoxide and carbon dioxide insertion chemistry of f-block N-heterocyclic carbene complexes.
Arnold, Polly L.; Turner, Zöe R; Germeroth, Anne I.; Casely, Ian J.; Nichol, Gary S.; Bellabarba, Ronan; Tooze, Robert P.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1333–1337; doi:10.1039/c2dt31698f

data_7020692
_publ_section_title
;
 Carbon monoxide and carbon dioxide insertion chemistry of f-block
 N-heterocyclic carbene complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1333
_journal_page_last               1337
_journal_paper_doi               10.1039/c2dt31698f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C44 H75 N5 O Si4 U, 0.5(C6 H6)'
_chemical_formula_sum            'C47 H78 N5 O Si4 U'
_chemical_formula_weight         1079.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.5860(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3289(4)
_cell_length_b                   21.2931(7)
_cell_length_c                   18.7423(6)
_cell_measurement_reflns_used    10820
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.8
_cell_volume                     5272.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
'SUPERFLIP (Palatinus, L. & Chapuis, G., 2007)'
J. Appl. Cryst. 40, 786-790
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67958
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.875
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+13.5573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                9337
_reflns_number_total             10820
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31698f.txt
_cod_data_source_block           po9045
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7020692