Polymer-Free Ethylene Oligomerization Using a Pyridine-Based Pincer PNP-Type of Ligand
Alzamly, Ahmed; Gambarotta, Sandro; Korobkov, Ilia; Organometallics 32 (2013) 7204–; doi:10.1021/om4008828

data_4082004
_publ_section_title
;
 Polymer-Free Ethylene Oligomerization Using a Pyridine-Based Pincer
 PNP-Type of Ligand
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              7204
_journal_paper_doi               10.1021/om4008828
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C31 H27 Cl3 Cr N P2'
_chemical_formula_weight         633.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.703(9)
_cell_angle_beta                 91.157(9)
_cell_angle_gamma                117.088(8)
_cell_formula_units_Z            2
_cell_length_a                   10.8747(15)
_cell_length_b                   11.6006(15)
_cell_length_c                   12.9880(18)
_cell_measurement_reflns_used    3533
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.52
_cell_volume                     1439.4(4)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15601
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.12
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_refine_ls_number_reflns         4051
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_refine_ls_R_factor_gt           0.0848
_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^)+(0.1393P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                2429
_reflns_number_total             4051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4008828_si_002.cif
_cod_data_source_block           sg250
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 
;
_cod_original_cell_volume        1439.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082004