Syntheses of nido-9,11-X~2~-7,8-C~2~B~9~H~10~- anions (X=Cl, Br or I) and the synthesis and structural characterization of N(C~2~H~5~)~4~[commo-3,3'-Co(4,7-Br~2~-3,1,2-CoC~2~B~9~H~9~)~2~]
Santos, Erich C.; Pinkerton, Anthony B.; Kinkead, Scott A.; Hurlburt, Paul K.; Jasper, Steve A.; Sellers, Christopher W.; Huffman, John C.; Todd, Lee J.; Polyhedron 19 (2000) 1777–1781; doi:10.1016/S0277-5387(00)00461-7

data_5000399
_publ_section_title
;
 Syntheses of nido-9,11-X~2~-7,8-C~2~B~9~H~10~- anions (X=Cl, Br or I) and the
 synthesis and structural characterization of
 N(C~2~H~5~)~4~[commo-3,3'-Co(4,7-Br~2~-3,1,2-CoC~2~B~9~H~9~)~2~]
;
_journal_issue                   15
_journal_name_full               Polyhedron
_journal_page_first              1777
_journal_page_last               1781
_journal_paper_doi               10.1016/S0277-5387(00)00461-7
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H38 B18 Br4 Co N'
_chemical_formula_weight         769.588
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.49(5)
_cell_angle_beta                 105.33(4)
_cell_angle_gamma                72.87(5)
_cell_formula_units_Z            2
_cell_length_a                   10.660(8)
_cell_length_b                   16.048(15)
_cell_length_c                   8.225(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      11.28
_cell_measurement_theta_min      9.85
_cell_volume                     1294.8(18)
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'scintillation detector'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .070
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4156
_diffrn_reflns_theta_full        22.4996
_diffrn_reflns_theta_max         22.4996
_diffrn_reflns_theta_min         3.33003
_diffrn_standards_decay_%        5.6
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    6.864
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             748
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000016(9)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.8596
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_R_factor_gt           1.6022
_refine_ls_shift/su_max          5.672
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                2291
_reflns_number_total             3381
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-170.' was changed to '103.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-170.' was changed
to '103.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C12 H38 B18 Br4 Co1 N1'
_cod_database_code               5000399