<i>N</i>-Borane-<i>N</i>-(trimethylsilyl)morpholine
Ramon Huertas; Jesus R. Medina; John A. Soderquist; Songping D. Huang; Acta Crystallographica Section C 54 (1998) 1645–1647; doi:10.1107/S0108270198007410

data_2007818
_publ_section_title
;
 <i>N</i>-Borane-<i>N</i>-(trimethylsilyl)morpholine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1645
_journal_page_last               1647
_journal_paper_doi               10.1107/S0108270198007410
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C7 H20 B N O Si '
_chemical_formula_sum            'C7 H20 B N O Si'
_chemical_formula_weight         173.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 100.0660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4110(7)
_cell_length_b                   11.8372(9)
_cell_length_c                   11.1004(9)
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.34
_cell_volume                     1088.17(15)
_computing_cell_refinement       'SAINT (Siemens, 1994b)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device_type  'Bruker  CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5749
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.0000017(5)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.0028
_refine_ls_shift/su_mean         0.1161
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00102|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0557
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                1637
_reflns_number_total             2291
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            fr1124.cif
_cod_data_source_block           fr1124
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1088.20(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H20 B N O Si '
_cod_database_code               2007818