Chameleon Behavior of a Newly Synthesized Scandium Nitrilimine Derivative
Jiaxiang Chu; Christos E. Kefalidis; Laurent Maron; Xuebing Leng; Yaofeng Chen; Journal of the American Chemical Society 135 (2013) 8165–8168; doi:10.1021/ja403387v

data_4119863
_publ_section_title
;
 Chameleon Behavior of a Newly Synthesized Scandium Nitrilimine Derivative
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8165
_journal_page_last               8168
_journal_paper_doi               10.1021/ja403387v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C44 H72 N7 O Sc Si'
_chemical_formula_weight         788.14
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 111.753(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.673(2)
_cell_length_b                   33.230(7)
_cell_length_c                   14.249(3)
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_cell_measurement_temperature    140(2)
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_cell_measurement_theta_min      2.39
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_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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
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_diffrn_reflns_av_sigmaI/netI    0.1679
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
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_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             1712
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_refine_diff_density_max         0.403
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         10836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1191
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403387v_3.cif
_cod_data_source_block           mo_dm12509_0m
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_cod_database_code               4119863