IPr*(2-Np)—An Exceedingly Bulky N-Heterocyclic Carbene
Dierick, Steve; Dewez, Damien F.; Markó, István E.; Organometallics 33 (2014) 677–; doi:10.1021/om4008955

data_4082471
_publ_section_title
;
 IPr*(2-Np)---An Exceedingly Bulky N-Heterocyclic Carbene
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              677
_journal_paper_doi               10.1021/om4008955
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C101 H72 Cl Cu N2, 3(C H Cl3)'
_chemical_formula_sum            'C104 H75 Cl10 Cu N2'
_chemical_formula_weight         1770.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.281(2)
_cell_angle_beta                 82.616(3)
_cell_angle_gamma                78.712(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1747(4)
_cell_length_b                   14.3542(2)
_cell_length_c                   25.0078(8)
_cell_measurement_reflns_used    10534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.2070
_cell_measurement_theta_min      2.8456
_cell_volume                     4764.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '190 images, \D\F 1.0\% '
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25766
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
CHCL3 molecules disordered over multiple sites
were squeezed out
;
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         12881
_refine_ls_number_restraints     935
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0896
_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^)+(0.1681P)^2^+9.2384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.2701
_reflns_number_gt                9681
_reflns_number_total             12881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4008955_si_002.cif
_cod_data_source_block           dd138cu2_sqr
_cod_database_code               4082471