Catalytic Formation of Asymmetric Carbodiimides at Mononuclear Chromium(II/IV) Bis(alkoxide) Complexes
Yousif, Maryam; Tjapkes, Daniel J.; Lord, Richard L.; Groysman, Stanislav; Organometallics 34 (2015) 5119–; doi:10.1021/acs.organomet.5b00703

data_4086321
_publ_section_title
;
 Catalytic Formation of Asymmetric Carbodiimides at Mononuclear
 Chromium(II/IV) Bis(alkoxide) Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5119
_journal_paper_doi               10.1021/acs.organomet.5b00703
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C44 H59.5 Cr N2 O4'
_chemical_formula_weight         732.44
_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                89.863(4)
_cell_angle_beta                 89.122(4)
_cell_angle_gamma                77.243(4)
_cell_formula_units_Z            4
_cell_length_a                   12.7520(11)
_cell_length_b                   14.2255(12)
_cell_length_c                   22.6759(19)
_cell_measurement_temperature    100(2)
_cell_volume                     4011.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68867
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.9224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.127
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     994
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+17.5630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2608
_reflns_number_gt                8529
_reflns_number_total             11282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00703_si_001.cif
_cod_data_source_block           sg596_87resolution_compound_5
_cod_depositor_comments
'Adding full bibliography for 4086317--4086323.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H59.50 Cr N2 O4'
_cod_database_code               4086321