Synthesis and characterization of synthetically useful salts of the weakly-coordinating dianion [B12Cl12]2−
Geis, Vanessa; Guttsche, Kristin; Knapp, Carsten; Scherer, Harald; Uzun, Rabiya; Dalton Transactions  (2009) 2687–2694; doi:10.1039/b821030f

data_7000985
_publ_section_title
;
 Synthesis and characterization of synthetically useful salts of the
 weakly-coordinating dianion [B12Cl12]2&#x2212;
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2687
_journal_page_last               2694
_journal_paper_doi               10.1039/b821030f
_journal_year                    2009
_chemical_formula_moiety         '2(C19 H15), B12 Cl12, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C42 H38 B12 Cl16'
_chemical_formula_weight         1239.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9318(2)
_cell_length_b                   14.9879(4)
_cell_length_c                   17.9243(4)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.32
_cell_volume                     2667.09(11)
_computing_cell_refinement       'Saint V7.23A (Bruker AXS BV, 1997-2004)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Sadabs 2004/1 (Bruker AXS BV, 1997-2004)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      114(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'APEXII (Bruker, 2005)'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62722
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.1219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                5751
_reflns_number_total             6807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821030f.txt
_cod_data_source_block           ck014
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2667.08(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000985