Ethylene Trimerization with Cr−PNP and Cr−SNS Complexes: Effect of Ligand Structure, Metal Oxidation State, and Role of Activator on Catalysis
McGuinness, David S.; Brown, David B.; Tooze, Robert P.; Hess, Fiona M.; Dixon, John T.; Slawin, Alexandra M. Z.; Organometallics 25 (2006) 3605–; doi:10.1021/om0601091

data_4075194
_publ_section_title
;
 Ethylene Trimerization with Cr&#x2212;PNP and Cr&#x2212;SNS
 Complexes:&#x00A0; Effect of Ligand Structure, Metal Oxidation State, and
 Role of Activator on Catalysis
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3605
_journal_paper_doi               10.1021/om0601091
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C16 H32 Cl4 Cr Li O4'
_chemical_formula_weight         489.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.807(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   36.954(4)
_cell_length_b                   10.2303(12)
_cell_length_c                   19.885(2)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     6649.4(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      125(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18443
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.666666
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.371
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6041
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_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0455P)^2^+9.0834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                3926
_reflns_number_total             6041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601091si20060203_060133.cif
_cod_data_source_block           sasol30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6649.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075194