New Half-Sandwich Chromium(III) Complexes Bearing Phenoxy-Phosphine (Oxide) [O,P(═O)] Ligands: Synthesis, Structures, and Catalytic Properties for Ethylene (Co)Polymerization
Tao, Ping; Mu, Hong-Liang; Liu, Jing-Yu; Li, Yue-Sheng; Organometallics 32 (2013) 4805–; doi:10.1021/om400517t

data_4081300
_publ_section_title
;
 New Half-Sandwich Chromium(III) Complexes Bearing Phenoxy-Phosphine
 (Oxide) [O,P(&#x2550;O)] Ligands: Synthesis, Structures, and Catalytic
 Properties for Ethylene (Co)Polymerization
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4805
_journal_paper_doi               10.1021/om400517t
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C26 H27 Cl Cr O2 P Si'
_chemical_formula_weight         517.99
_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                 101.1720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0402(13)
_cell_length_b                   9.8073(8)
_cell_length_c                   17.4669(15)
_cell_measurement_temperature    185(2)
_cell_volume                     2527.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15759
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0555P)^2^+0.9335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                3931
_reflns_number_total             4977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400517t_si_009.cif
_cod_data_source_block           tp
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081300