Substituent effects in formally quintuple-bonded ArCrCrAr compounds (Ar = terphenyl) and related species.
Wolf, Robert; Ni, Chengbao; Nguyen, Tailuan; Brynda, Marcin; Long, Gary J.; Sutton, Andrew D.; Fischer, Roland C.; Fettinger, J. C.; Hellman, Matthew; Pu, Lihung; Power, Philip P.; Inorganic chemistry 46 (2007) 11277–11290; doi:10.1021/ic702112e

data_4339190
_publ_section_title
;
 Substituent effects in formally quintuple-bonded ArCrCrAr compounds (Ar =
 terphenyl) and related species.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11277
_journal_page_last               11290
_journal_paper_doi               10.1021/ic702112e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C76 H94 Cr2 O2'
_chemical_formula_weight         1143.51
_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                109.655(2)
_cell_angle_beta                 92.661(2)
_cell_angle_gamma                105.614(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2466(8)
_cell_length_b                   11.1972(9)
_cell_length_c                   15.2070(12)
_cell_measurement_reflns_used    7593
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.4962
_cell_measurement_theta_min      0.970897
_cell_volume                     1564.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART software'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'WinGX v1.64.59 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23869
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   'Empirical, Twinabs (multi-scan)'
_exptl_absorpt_process_details   'TWINABS V1.05 (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    'located on diff map and refined freely'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0610P)^2^+0.7495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                6876
_reflns_number_total             9062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3.cif
_cod_data_source_block           rw31fin
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339190