Competitive Molecular Rearrangements in Hexacoordinate Cyano-Silicon Dichelates
Kalikhman, Inna; Gostevskii, Boris; Kertsnus, Evgenia; Botoshansky, Mark; Tessier, Claire A.; Youngs, Wiley J.; Deuerlein, Stephan; Stalke, Dietmar; Kost, Daniel; Organometallics 26 (2007) 2652–; doi:10.1021/om061176y

data_4072984
_publ_section_title
;
 Competitive Molecular Rearrangements in Hexacoordinate Cyano-Silicon
 Dichelates
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2652
_journal_paper_doi               10.1021/om061176y
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C11 H18 Cl N5 O2 Si'
_chemical_formula_sum            'C11 H18 Cl N5 O2 Si'
_chemical_formula_weight         315.84
_chemical_name_common            14
_chemical_name_systematic
; 
 Bis[N-isopropylideneimino)acetimidato-N,O]chlorocyanosilicon(IV) 
;
_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                115.855(3)
_cell_angle_beta                 98.022(3)
_cell_angle_gamma                98.096(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4185(14)
_cell_length_b                   7.4631(14)
_cell_length_c                   7.8493(15)
_cell_measurement_reflns_used    2233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.85
_cell_volume                     377.20(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.935
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3313
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_correction_T_min  0.8587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             166
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.1310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                1639
_reflns_number_total             1735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061176ysi20061225_101804.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4072984