Pincer Chromium(II) and Chromium(III) Complexes Supported by Bis(imino)aryl NCN ligands: Synthesis and Catalysis on Isoprene Polymerization
Liu, Zhizhou; Gao, Wei; Liu, Xiaoming; Luo, Xuyang; Cui, Dongmei; Mu, Ying; Organometallics 30 (2011) 752–; doi:10.1021/om1009236

data_4063765
_publ_section_title
;
 Pincer Chromium(II) and Chromium(III) Complexes Supported by
 Bis(imino)aryl NCN ligands: Synthesis and Catalysis on Isoprene
 Polymerization
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              752
_journal_paper_doi               10.1021/om1009236
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C28 H31 Cl2 Cr N2 O'
_chemical_formula_weight         534.45
_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                77.252(2)
_cell_angle_beta                 86.119(2)
_cell_angle_gamma                87.316(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2397(9)
_cell_length_b                   9.8919(11)
_cell_length_c                   16.2560(18)
_cell_measurement_temperature    187(2)
_cell_volume                     1288.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7253
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9295
_exptl_absorpt_correction_T_min  0.9174
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.5576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4058
_reflns_number_total             4943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1009236_si_001.cif
_cod_data_source_block           complex_2a
_cod_original_cell_volume        1288.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063765