New Self-Activating Organochromium Catalyst Precursor for Selective Ethylene Trimerization.
Albahily, Khalid; Fomitcheva, Valeria; Shaikh, Yacoob; Sebastiao, Elena; Gorelsky, Serge I.; Gambarotta, Sandro; Korobkov, Ilia; Duchateau, Robbert; Organometallics 30 (2011) 4201–; doi:10.1021/om200560e

data_4065097
_publ_section_title
;
 New Self-Activating Organochromium Catalyst Precursor for Selective
 Ethylene Trimerization.
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4201
_journal_paper_doi               10.1021/om200560e
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C43.5 H63 Cr N4 O0.875 P2'
_chemical_formula_weight         769.92
_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                98.1650(10)
_cell_angle_beta                 105.3420(10)
_cell_angle_gamma                101.9230(10)
_cell_formula_units_Z            4
_cell_length_a                   13.8420(10)
_cell_length_b                   17.7755(13)
_cell_length_c                   19.1806(14)
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.42
_cell_volume                     4355.2(6)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40869
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.9395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            blue_green
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.17
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_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.798
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     887
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_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0618
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+6.6309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                9285
_reflns_number_total             14110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200560e_si_002.cif
_cod_data_source_block           sg3942
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C87 H126 Cr2 N8 O1.75 P4'
_cod_original_formula_weight         1539.84
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4355.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065097