β-Donor Interactions of Exceptional Strength in N,N-Dimethylhydroxylaminochlorosilane, ClH2SiONMe2
Norbert W. Mitzel; Udo Losehand; Journal of the American Chemical Society 120 (1998) 7320–7327; doi:10.1021/ja980933j

data_4116791
_publ_section_title
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 \b-Donor Interactions of Exceptional Strength in
 N,N-Dimethylhydroxylaminochlorosilane, ClH2SiONMe2
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7320
_journal_page_last               7327
_journal_paper_doi               10.1021/ja980933j
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C2 H8 Cl N O Si'
_chemical_formula_weight         125.63
_chemical_melting_point          216
_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
_cell_angle_alpha                101.236(7)
_cell_angle_beta                 102.126(8)
_cell_angle_gamma                95.056(7)
_cell_formula_units_Z            2
_cell_length_a                   5.7284(4)
_cell_length_b                   6.5347(5)
_cell_length_c                   8.7954(9)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      18
_cell_volume                     312.85(5)
_computing_cell_refinement       'Nonius, CAD4 Software'
_computing_data_collection       'Nonius, CAD4 Software'
_computing_data_reduction        Cadshel
_computing_molecular_graphics    SHELXTL-XP
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3665
_diffrn_reflns_theta_max         38.01
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       Column
_exptl_crystal_F_000             132
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0108(80)
_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   1.072
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_obs          0.0356
_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^)+(0.0621P)^2^+0.0316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1132
_refine_ls_wR_factor_obs         0.0944
_reflns_number_observed          2831
_reflns_number_total             3335
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980933j.cif
_cod_data_source_block           los6
_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^)+(0.0621P)^2^+0.0316P] 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^)+(0.0621P)^2^+0.0316P] 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               4116791