Synthesis, Structures, and Ethylene Oligomerization Activity of Bis(phosphanylamine)pyridine Chromium/Aluminate Complexes
Alzamly, Ahmed; Gambarotta, Sandro; Korobkov, Ilia; Organometallics 32 (2013) 7107–; doi:10.1021/om4008289

data_4081955
_publ_section_title
;
 Synthesis, Structures, and Ethylene Oligomerization Activity of
 Bis(phosphanylamine)pyridine Chromium/Aluminate Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              7107
_journal_paper_doi               10.1021/om4008289
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C38.5 H43 Al2 Cl4 Cr N3 P2'
_chemical_formula_weight         857.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.206(2)
_cell_angle_beta                 99.641(2)
_cell_angle_gamma                117.8560(10)
_cell_formula_units_Z            4
_cell_length_a                   16.1105(5)
_cell_length_b                   16.6010(5)
_cell_length_c                   21.1062(7)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.49
_cell_volume                     4732.9(3)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.802
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.802
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28581
_diffrn_reflns_point_group_measured_fraction_full 0.802
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.764
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         13362
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1625P)^2^+4.7445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10001
_reflns_number_total             13362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om4008289_si_002.cif
_cod_data_source_block           sg239
_cod_depositor_comments
;
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 

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C77 H86 Al4 Cl8 Cr2 N6 P4'
_cod_original_formula_weight         1714.91
_cod_original_formula_units_Z            2
_cod_database_code               4081955
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2013-3
_shelx_res_checksum              2150
_shelx_hkl_checksum              '4675 ===END==='