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_4081297
_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            'C29 H23 Cl Cr N0 O P'
_chemical_formula_weight         505.89
_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                75.979(4)
_cell_angle_beta                 89.537(3)
_cell_angle_gamma                89.099(3)
_cell_formula_units_Z            4
_cell_length_a                   10.3590(19)
_cell_length_b                   13.304(3)
_cell_length_c                   18.287(3)
_cell_measurement_temperature    185(2)
_cell_volume                     2444.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12486
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0761P)^2^+0.6522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                5204
_reflns_number_total             8742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400517t_si_006.cif
_cod_data_source_block           2
_cod_original_cell_volume        2444.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081297