1,3-Di(tert-butyl)-2,4-di(tert-butylamido)-2,4-di- methylcyclodisilazane: A Chelating Ancillary Diamide Ligand for Transition Metals
Luke Grocholl; Lothar Stahl; Richard J. Staples; Inorganic Chemistry 37 (1998) 5036–5038; doi:10.1021/ic9801140

data_4323020
_publ_section_title
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 1,3-Di(tert-butyl)-2,4-di(tert-butylamido)-2,4-di- methylcyclodisilazane:
 A Chelating Ancillary Diamide Ligand for Transition Metals
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5036
_journal_page_last               5038
_journal_paper_doi               10.1021/ic9801140
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C26 H58 Li2 N4 O2 Si2'
_chemical_formula_weight         528.82
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.245(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.550(2)
_cell_length_b                   18.541(2)
_cell_length_c                   17.524(2)
_cell_measurement_reflns_used    162
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      20.06
_cell_measurement_theta_min      2.22
_cell_volume                     3425.2(8)
_computing_cell_refinement       'SMART (SIEMENS, V4.033, 1994)'
_computing_data_collection       'ASTRO (SIEMENS, V4.033, 1994)'
_computing_data_reduction        'SAINT (SIEMENS, V4.035, 1994)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994, ver 5.04)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       '\w, 0.3 deg'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15520
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         0.061
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1753
_refine_ls_wR_factor_obs         0.1619
_reflns_number_observed          4707
_reflns_number_total             5970
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9801140_1.cif
_cod_data_source_block           ls135f_compound_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.0935P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.0935P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3425.2(7)
_cod_database_code               4323020