A scandium terminal imido complex: synthesis, structure and DFT studies
Lu, Erli; Li, Yuxue; Chen, Yaofeng; Chemical Communications 46 (2010) 4469–4471; doi:10.1039/c002870c

data_7111623
_publ_section_title
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 A scandium terminal imido complex: synthesis, structure and DFT studies
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_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4469
_journal_page_last               4471
_journal_paper_doi               10.1039/c002870c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C47 H69 N6 Sc'
_chemical_formula_weight         763.04
_chemical_name_systematic
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?
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.936(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.451(4)
_cell_length_b                   11.1475(16)
_cell_length_c                   34.342(5)
_cell_measurement_reflns_used    1060
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.822
_cell_measurement_theta_min      4.332
_cell_volume                     9369(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1539
_diffrn_reflns_av_sigmaI/netI    0.2545
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            24126
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8709
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.2281
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.116
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0804P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                2821
_reflns_number_total             8709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C002870Csup1.cif
_cod_data_source_block           cd29556
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111623