Indenyl Functionalized N-Heterocyclic Carbene Complexes of Chromium: Syntheses, Structures, and Reactivity Studies Relevant to Ethylene Oligomerization and Polymerization
Conde-Guadano, Susana; Danopoulos, Andreas A.; Pattacini, Roberto; Hanton, Martin; Tooze, Robert P.; Organometallics 31 (2012) 1643–; doi:10.1021/om200641u

data_4076310
_publ_section_title
;
 Indenyl Functionalized N-Heterocyclic Carbene Complexes of Chromium:
 Syntheses, Structures, and Reactivity Studies Relevant to Ethylene
 Oligomerization and Polymerization
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1643
_journal_paper_doi               10.1021/om200641u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C34 H38 Cl Cr N2'
_chemical_formula_weight         562.11
_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                 107.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.211(2)
_cell_length_b                   21.900(4)
_cell_length_c                   15.640(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.73
_cell_volume                     3337.4(12)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART Apex 2 CCD-Diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6939
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24219
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.932
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5875
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1617P)^2^+0.4393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2706
_reflns_number_gt                3751
_reflns_number_total             5875
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200641u_si_001.cif
_cod_data_source_block           complex2a-Ph
_cod_original_cell_volume        3337.4(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4076310