Polyhedral-Based Nonlinear Optical Materials. 3.1 Synthetic Studies of Cyclopentadiene- and Cycloheptatriene-Substituted Polyhedral Compounds: Synthesis of 1,12-[(C7H7)C2B10H10(C5H3Me2)] and Related Species
Jesse Taylor; John Caruso; Amy Newlon; Ulrich Englich; Karin Ruhlandt-Senge; James T. Spencer; Inorganic Chemistry 40 (2001) 3381–3388; doi:10.1021/ic000777t

data_4319888
_publ_section_title
;
 Polyhedral-Based Nonlinear Optical Materials. 3.1 Synthetic Studies of
 Cyclopentadiene- and Cycloheptatriene-Substituted Polyhedral Compounds:
 Synthesis of 1,12-[(C7H7)C2B10H10(C5H3Me2)] and Related Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3381
_journal_page_last               3388
_journal_paper_doi               10.1021/ic000777t
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C9 H18 B10'
_chemical_formula_weight         234.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.342(2)
_cell_angle_beta                 74.610(2)
_cell_angle_gamma                83.373(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6807(3)
_cell_length_b                   10.2939(3)
_cell_length_c                   10.3962(4)
_cell_measurement_reflns_used    3082
_cell_measurement_temperature    91(2)
_cell_volume                     684.57(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5270
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        No
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.2183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2605
_reflns_number_total             3138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000777t_1.cif
_cod_data_source_block           ube099
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319888
_refine_ls_weighting_scheme_1    0.0802
_refine_ls_weighting_scheme_2    0.2183