μ-Oxo-bis[(η^5^-1,2-dicarbaundecaborato)bis(<i>N</i>,<i>N</i>-dimethylacetamidinato)tantalum] dichloromethane hemisolvate
Goeta, Andrès E.; Hughes, Andrew K.; Malget, John M.; Acta Crystallographica Section C 57 (2001) 702–703; doi:10.1107/S010827010100436X

data_2012026
_publ_section_title
;\m-Oxo-bis[(\h^5^-1,2-dicarbaundecaborato)bis(<i>N</i>,<i>N</i>-dimethylacetamidinato)tantalum]
 dichloromethane hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              702
_journal_page_last               703
_journal_paper_doi               10.1107/S010827010100436X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ta2 O (C2 B9 H11)2 (C4 H9 N2)4] , 0.5C H2 Cl2'
_chemical_formula_moiety         'C20 H58 B18 N8 O Ta2 , 0.5C H2 Cl2'
_chemical_formula_sum            'C20.5 H59 B18 Cl N8 O Ta2'
_chemical_formula_weight         1025.69
_chemical_name_systematic
;
\m-Oxo-bis[(\h^5^-1,2-dicarbaundecaborato)bis(N,N-dimethylacetamidinato)
tantalum] dichloromethane hemisolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 93.303(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.414(3)
_cell_length_b                   10.769(3)
_cell_length_c                   17.863(5)
_cell_measurement_reflns_used    616
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      13.7
_cell_volume                     2192.0(10)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .927
_diffrn_measured_fraction_theta_max .927
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .042
_diffrn_reflns_av_sigmaI/netI    .053
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26944
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.078
_exptl_absorpt_correction_T_max  .690
_exptl_absorpt_correction_T_min  .381
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP in SHELXTL-NT; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             998
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.34
_refine_diff_density_min         -.76
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .410(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10933
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.8328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .095
_reflns_number_gt                9396
_reflns_number_total             10933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1146.cif
_cod_data_source_block           III
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        2192.1(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20.50 H59 B18 Cl N8 O Ta2'
_cod_database_code               2012026
_cod_database_fobs_code          2012026