Heterobimetallic Al−Cl−Cr Intermediates with Relevance to the Selective Catalytic Ethene Trimerization Systems Consisting of CrCl3(THF)3, the Aminophosphorus Ligands Ph2PN(R)P(Ph)N(R)H, and Triethylaluminum
Peitz, Stephan; Peulecke, Normen; Müller, Bernd H.; Spannenberg, Anke; Drexler, Hans-Joachim; Rosenthal, Uwe; Al-Hazmi, Mohammed H.; Al-Eidan, Khalid E.; Wöhl, Anina; Müller, Wolfgang; Organometallics 30 (2011) 2364–; doi:10.1021/om200100g

data_4064430
_publ_section_title
;
 Heterobimetallic Al&#x2212;Cl&#x2212;Cr Intermediates with Relevance to
 the Selective Catalytic Ethene Trimerization Systems Consisting of
 CrCl3(THF)3, the Aminophosphorus Ligands Ph2PN(R)P(Ph)N(R)H, and
 Triethylaluminum
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2364
_journal_paper_doi               10.1021/om200100g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C76 H106 Al2 Cl4 Cr2 N4 P4'
_chemical_formula_weight         1499.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.081(3)
_cell_length_b                   10.768(2)
_cell_length_c                   23.126(5)
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.48
_cell_volume                     4002.8(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (J. Appl. Cryst. 2005,38,381)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       \w
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45309
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                4949
_reflns_number_total             8494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200100g_si_002.cif
_cod_data_source_block           2c
_cod_original_cell_volume        4002.6(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4064430