Synthesis, Structural Characterization, and Spectroscopy of the Cadmium-Cadmium Bonded Molecular Species Ar'CdCdAr' (Ar' = C6H3-2,6-(C6H3-2,6-Pri2)2)
Zhongliang Zhu; Roland C. Fischer; James C. Fettinger; Eric Rivard; Marcin Brynda; Philip P. Power; Journal of the American Chemical Society 128 (2006) 15068–15069; doi:10.1021/ja066108h

data_4111150
_publ_contact_author_address
;Department of Chemistry
University of California
One Shields Avenue, Davis, CA. 95616 (USA)
;
_publ_contact_author_email       pppower@ucdavis.edu
_publ_contact_author_fax         '(+1) 530-752-8995'
_publ_contact_author_name        'Professor Philip P Power'
_publ_section_title
;
 Synthesis, Structural Characterization, and Spectroscopy of the
 Cadmium-Cadmium Bonded Molecular Species Ar'CdCdAr' (Ar' =
 C6H3-2,6-(C6H3-2,6-Pri2)2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15068
_journal_page_last               15069
_journal_paper_doi               10.1021/ja066108h
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C78 H92 Cd2'
_chemical_formula_weight         1254.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 120.5340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2430(9)
_cell_length_b                   17.3351(11)
_cell_length_c                   15.0018(9)
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.35
_cell_volume                     3414.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15468
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.9253
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.8068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2872
_reflns_number_total             4050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066108hsi20060822_075812.cif
_cod_data_source_block           jf1412cff
_cod_database_code               4111150