Preparation and Characterization of Macropolyhedral Metallaborane Clusters from theanti-B18H22Borane Cluster: Crystal Structure of [(CH3)4N][anti-B18H20Co(CO)3]
Taylor, Jesse W.; Englich, Ulrich; Ruhlandt-Senge, Karin; Spencer, James T.; Organometallics 21 (2002) 3054–; doi:10.1021/om020139d

data_4076852
_publ_section_title
;
 Preparation and Characterization of Macropolyhedral Metallaborane
 Clusters from theanti-B18H22Borane Cluster:&#x00A0; Crystal Structure of
 [(CH3)4N][anti-B18H20Co(CO)3]
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3054
_journal_paper_doi               10.1021/om020139d
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C8 H34 B18 Cl2 Co N O3'
_chemical_formula_weight         516.77
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.02
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.94720(10)
_cell_length_b                   10.17950(10)
_cell_length_c                   19.53370(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_volume                     2651.84(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16319
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        No
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_obs          0.0592
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+4.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1716
_refine_ls_wR_factor_obs         0.1562
_reflns_number_observed          4988
_reflns_number_total             6209
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om020139d.cif
_cod_data_source_block           sadn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+4.3267P] 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^)+(0.0790P)^2^+4.3267P] 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        2651.90(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4076852
_diffrn_measurement_time         10
_diffrn_measurement_range        0.3
_refine_ls_weighting_scheme_1    0.0790
_refine_ls_weighting_scheme_2    4.3267