Reactivity of scandium terminal imido complexes towards metal halides
Erli Lu; Qinghai Zhou; Yuxue Li; Jiaxiang Chu; Yaofeng Chen; Xuebing Leng; Jie Sun; Chem.Commun. 48 (2012) 3403–; doi:10.1039/c2cc30220a

data_7107495
_publ_section_title
;
 Reactivity of scandium terminal imido complexes towards metal halides
;
_journal_name_full               Chem.Commun.
_journal_page_first              3403
_journal_paper_doi               10.1039/c2cc30220a
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C44 H70 Cl Ir N5 Sc'
_chemical_formula_weight         941.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 105.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.527(3)
_cell_length_b                   12.3238(13)
_cell_length_c                   15.6154(16)
_cell_measurement_reflns_used    8394
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.46
_cell_volume                     4353.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15211
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.306
_exptl_absorpt_correction_T_max  0.6369
_exptl_absorpt_correction_T_min  0.3907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8417
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                7851
_reflns_number_total             8417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30220a.txt
_cod_data_source_block           mo_dm11164_0m
_cod_original_cell_volume        4353.4(8)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7107495