An <i>m</i>-carboranedicarboxylic acid dianilide
Lindeman, Sergey V.; Kats, Georgii A.; Komarova, Lyudmila G.; Acta Crystallographica Section C 50 (1994) 1299–1301; doi:10.1107/S0108270194000673

data_2009921
_publ_contact_author
;
Dr. Sergey V. Lindeman
Institute of Organoelement Compounds
28 Vavilov St.,
Moscow 117813
Russia
;
_publ_section_title
;
 An <i>m</i>-carboranedicarboxylic acid dianilide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1299
_journal_page_last               1301
_journal_paper_doi               10.1107/S0108270194000673
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H22 B10 N2 O2'
_chemical_formula_sum            'C16 H22 B10 N2 O2'
_chemical_formula_weight         382.46
_chemical_name_common            'm-carboranedicarboxylic acid dianilide'
_chemical_name_systematic
;
 1,7-dicarba-closo-dodecaborane(12)-1,7-dicarboxyanilide
;
_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                106.36(3)
_cell_angle_beta                 96.08(3)
_cell_angle_gamma                95.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.727(3)
_cell_length_b                   10.366(4)
_cell_length_c                   10.727(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     1022.0(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (PC Version) (Sheldrick, 1989)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3775
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       'well formed prisms'
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_obs          0.0505
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0841P)^2^+0.1539P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1405
_refine_ls_wR_factor_obs         0.1296
_reflns_number_observed          3009
_reflns_number_total             3772
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1141.cif
_cod_data_source_block           kats
_cod_database_code               2009921