Isolation of a Cationic Chromium(II) Species in a Catalytic System for Ethylene Tri- and Tetramerization
Jabri, Amir; Crewdson, Patrick; Gambarotta, Sandro; Korobkov, Ilia; Duchateau, Robbert; Organometallics 25 (2006) 715–; doi:10.1021/om050886l

data_4074793
_publ_section_title
;
 Isolation of a Cationic Chromium(II) Species in a Catalytic System for
 Ethylene Tri- and Tetramerization
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              715
_journal_paper_doi               10.1021/om050886l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C69.16 H89.73 Al2 Cl1.34 Cr N2 P4'
_chemical_formula_weight         1226.51
_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                96.191(3)
_cell_angle_beta                 106.453(3)
_cell_angle_gamma                91.839(3)
_cell_formula_units_Z            2
_cell_length_a                   12.366(2)
_cell_length_b                   16.214(3)
_cell_length_c                   21.347(4)
_cell_measurement_reflns_used    216
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      1.71
_cell_volume                     4072.1(13)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25461
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1463P)^2^+4.0330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                6068
_reflns_number_total             8155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050886lsi20051014_010515.cif
_cod_data_source_block           sg2380
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        4072.0(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074793