Naphthyridine Cyclopentadienyl Chromium Complexes as Single-Site Catalysts for the Formation of Ultrahigh Molecular Weight Polyethylene
Sieb, David; Baker, Robert W.; Wadepohl, Hubert; Enders, Markus; Organometallics 31 (2012) 7368–; doi:10.1021/om300582j

data_4079223
_publ_section_title
;
 Naphthyridine Cyclopentadienyl Chromium Complexes as Single-Site
 Catalysts for the Formation of Ultrahigh Molecular Weight Polyethylene
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7368
_journal_paper_doi               10.1021/om300582j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C17 H17 Cl2 Cr N2'
_chemical_formula_weight         372.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                en_ds11
_audit_creation_method           SHELXL-97
_audit_update_record             'Fri Jun 22 16:03:03 CEST 2012'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.235(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.739(6)
_cell_length_b                   18.534(8)
_cell_length_c                   7.757(4)
_cell_measurement_reflns_used    7662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.99
_cell_volume                     1593.5(14)
_computing_cell_refinement
;
SAINT (Bruker AXS, 1997-2008). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39221
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'fine-focus sealed tube (Mo)'
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0494P)^2^+1.2173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                3914
_reflns_number_total             4891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300582j_si_001.cif
_cod_data_source_block           complex_4
_cod_original_cell_volume        1593.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4079223
_audit_block_refno               911