SiONB Unit as Reference for Blocked Si...N Interactions in SiON Compounds
Norbert W. Mitzel; Udo Losehand; Bernhard Bauer; Inorganic Chemistry 39 (2000) 1998–2000; doi:10.1021/ic991400u

data_4320914
_publ_section_title
;
 SiONB Unit as Reference for Blocked Si...N Interactions in SiON Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1998
_journal_page_last               2000
_journal_paper_doi               10.1021/ic991400u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C5 H22 B2 N2 O2 Si'
_chemical_formula_weight         191.96
_chemical_name_systematic
; 
 Bis-O-(N-boranato-N,N-dimethylhydroxylammonium)silane 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.478(3)
_cell_length_b                   10.919(3)
_cell_length_c                   11.914(5)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      17
_cell_volume                     1233.0(7)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software'
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    'SHELXTL 4.01'
_computing_publication_material  'SHELXTL 4.01'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL 4.01'
_diffrn_ambient_temperature      148(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2670
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.0411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.0982
_reflns_number_observed          2469
_reflns_number_total             2670
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991400u.cif
_cod_data_source_block           los16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.0411P] 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^)+(0.0819P)^2^+0.0411P] 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_database_code               4320914