3-[1,2-Dicarba-<i>closo</i>-dodecacarboranyl(methyleneoxy)]benzonitrile
White, J. M.; Bateman, S. A.; Kelly, D. P.; Martin, R. F.; Acta Crystallographica Section C 52 (1996) 2785–2787; doi:10.1107/S0108270196008062

data_2005647
_publ_section_title
;
 3-[1,2-Dicarba-<i>closo</i>-dodecacarboranyl(methyleneoxy)]benzonitrile
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2785
_journal_page_last               2787
_journal_paper_doi               10.1107/S0108270196008062
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H17 B10 N O'
_chemical_formula_weight         275.35
_chemical_melting_point          .11E-108
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                114.436(7)
_cell_angle_beta                 92.049(6)
_cell_angle_gamma                104.428(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8995(4)
_cell_length_b                   11.3444(6)
_cell_length_c                   11.5370(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     786.26(11)
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4-MachS'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CuK\a (Ni filtered'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0102
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3389
_diffrn_reflns_theta_max         74.84
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.177
_refine_ls_extinction_coef       0.005(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.809
_refine_ls_goodness_of_fit_obs   0.816
_refine_ls_hydrogen_treatment
'H atoms refined isotropically without constraint'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_restrained_S_obs      0.816
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         -0.082
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1265P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1650
_refine_ls_wR_factor_obs         0.1408
_reflns_number_observed          2790
_reflns_number_total             3113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1105.cif
_cod_data_source_block           jmwsb
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1265P)^2^+0.1725P] 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^)+(0.1265P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        786.26(9)
_cod_database_code               2005647