Crystal and molecular structure of 1,12-dicarboxy-1,12-dicarba-<i>closo</i>-dodecaborane(12), C~4~H~12~B~10~O~4~
Centore, R.; Ciajolo, M.R.; Tuzi, A.; Komarova, L.G.; Rusanov, A.L.; Vasnev, V.A.; Acta Crystallographica Section C 50 (1994) 905–907; doi:10.1107/S0108270193011783

data_2009796
_publ_section_title
;
 Crystal and molecular structure of
 1,12-dicarboxy-1,12-dicarba-<i>closo</i>-dodecaborane(12),
 C~4~H~12~B~10~O~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              905
_journal_page_last               907
_journal_paper_doi               10.1107/S0108270193011783
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C4 H12 B10 O4'
_chemical_formula_weight         232.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                100.640(10)
_cell_angle_beta                 105.400(10)
_cell_angle_gamma                62.660(10)
_cell_formula_units_Z            1
_cell_length_a                   6.7060(10)
_cell_length_b                   7.1590(10)
_cell_length_c                   7.2160(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      14.19
_cell_volume                     295.89(8)
_computing_structure_refinement  'SDP/PDP (Enraf-Nonius, 1985)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1221
_diffrn_reflns_theta_max         76.86
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.6426
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       1.9E-5(2)
_refine_ls_extinction_method     'see Stout & Jensen (1989)'
_refine_ls_goodness_of_fit_obs   2.856
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1066
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=4F~o~^2^/[\s^2^(F~o~^2^) + (0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1066
_reflns_number_total             1221
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1058.cif
_cod_data_source_block           na1058_structure_1_of_1
_cod_depositor_comments
;
 Marking atoms 'H01' and 'H02' as belonging to two disorder groups
 '1' and '2' with the occupancies of '0.3' and '0.7' accordingly
 after consulting the original publication.

 Antanas Vaitkus,
 2017-01-16

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/[\s^2^(F~o~^2^) +
(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^) + (0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        296(2)
_cod_database_code               2009796