Synthesis and Reactions of the Homoleptic Chromium(II) Bis-amide [Ph2PN(iPr)P(Ph)N(iPr)−]2Cr with Relevance to a Selective Catalytic Ethene Trimerization System to 1-Hexene
Müller, Bernd H.; Peulecke, Normen; Spannenberg, Anke; Rosenthal, Uwe; Al-Hazmi, Mohammed H.; Schmidt, Roland; Wöhl, Anina; Müller, Wolfgang; Organometallics 31 (2012) 3695–; doi:10.1021/om300186a

data_4078275
_publ_section_title
;
 Synthesis and Reactions of the Homoleptic Chromium(II) Bis-amide
 [Ph2PN(iPr)P(Ph)N(iPr)&#x2212;]2Cr with Relevance to a Selective
 Catalytic Ethene Trimerization System to 1-Hexene
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3695
_journal_paper_doi               10.1021/om300186a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C59 H76 Al2 Cl6 Cr2 N4 P4'
_chemical_formula_weight         1335.78
_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                90.7700(10)
_cell_angle_beta                 98.9660(10)
_cell_angle_gamma                112.3520(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7903(2)
_cell_length_b                   11.4254(2)
_cell_length_c                   14.7974(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      2.47
_cell_volume                     1661.31(6)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 V2011.4-1 (Bruker AXS, 2011)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38102
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0527P)^2^+1.9247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                6581
_reflns_number_total             7602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300186a_si_002.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        1661.30(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078275