Reactivity with Alkylaluminum of a Chromium Complex of a Pyridine-Containing PNP Ligand: Redox N‒P Bond Cleavage
Alzamly, Ahmed; Gambarotta, Sandro; Korobkov, Ilia; Organometallics 33 (2014) 1602–; doi:10.1021/om401129w

data_4082935
_publ_section_title
;
 Reactivity with Alkylaluminum of a Chromium Complex of a
 Pyridine-Containing PNP Ligand: Redox N--P Bond Cleavage
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1602
_journal_paper_doi               10.1021/om401129w
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C48.75 H51 Al Cl2 Cr N3 P3'
_chemical_formula_weight         921.71
_chemical_name_systematic
; 
 ? 
;
_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                81.438(8)
_cell_angle_beta                 68.115(8)
_cell_angle_gamma                83.586(8)
_cell_formula_units_Z            2
_cell_length_a                   12.634(3)
_cell_length_b                   13.792(3)
_cell_length_c                   15.021(3)
_cell_measurement_reflns_used    4994
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.18
_cell_volume                     2397.2(9)
_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 0.935
_diffrn_measured_fraction_theta_max 0.986
_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  0.0847
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23995
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.754
_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             961
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8107
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0442P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4883
_reflns_number_total             8107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om401129w_si_002.cif
_cod_data_source_block           sg210
_cod_depositor_comments
;Adding full bibliography for 4082935.cif.

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        2397.3(8)
_cod_database_code               4082935
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-4
_shelx_res_checksum              1223
_shelx_hkl_checksum              '31288 === END==='