Di([5]trovacenyl)ethyne, Di([5]trovacenyl)butadiyne, and Di-1,4-([5]trovacenylethynyl)benzene: Electrocommunication and Magnetocommunication Mediated by C\τbC, C\τbCC\τbC and C\τbCC6H4C\τbC Spacers
Christoph Elschenbroich; Jörn Plackmeyer; Mathias Nowotny; Klaus Harms; Jürgen Pebler; Olaf Burghaus; Inorganic Chemistry 44 (2005) 955–963; doi:10.1021/ic040090z

data_4308318
_publ_section_title
;
Di([5]trovacenyl)ethyne, Di([5]trovacenyl)butadiyne, and
Di-1,4-([5]trovacenylethynyl)benzene: Electrocommunication and
Magnetocommunication Mediated by C\\tbC, C\\tbCC\\tbC and C\\tbCC6H4C\\tbC
Spacers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              955
_journal_page_last               963
_journal_paper_doi               10.1021/ic040090z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20.5 H17 V'
_chemical_formula_weight         314.28
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.294(14)
_cell_angle_beta                 84.222(14)
_cell_angle_gamma                78.708(13)
_cell_formula_units_Z            2
_cell_length_a                   7.6621(8)
_cell_length_b                   8.0997(9)
_cell_length_c                   12.5997(16)
_cell_measurement_temperature    193(2)
_cell_volume                     761.36(16)
_computing_cell_refinement       'Stoe Cell'
_computing_data_collection       'Stoe Expose'
_computing_data_reduction        'Stoe Integrate'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.776
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5830
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.7188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                1882
_reflns_number_total             2313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040090z_1.cif
_cod_data_source_block           compound_8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        761.36(15)
_cod_original_formula_sum        'C20.50 H17 V'
_cod_database_code               4308318