Carbonate-Templated Self-Assembly of an Alkylthiolate-Bridged Cadmium Macrocycle
Wei Lai; Steven M. Berry; William P. Kaplan; Malia S. Hain; John C. Poutsma; Raymond J. Butcher; Robert D. Pike; Deborah C. Bebout; Inorganic Chemistry 52 (2013) 2286–2288; doi:10.1021/ic302740j

data_4334056
_publ_contact_author_address
;Department of Chemistry
The College of William & Mary
P O Box 8795
Williamsburg, VA 23187-8795
;
_publ_contact_author_email       dcbebo@wm.edu
_publ_contact_author_fax         757-221-2715
_publ_contact_author_name        'Professor Deborah C. Bebout'
_publ_contact_author_phone       757-221-2558
_publ_section_title
;
 Carbonate-Templated Self-Assembly of an Alkylthiolate-Bridged Cadmium
 Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2286
_journal_page_last               2288
_journal_paper_doi               10.1021/ic302740j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C68 H102 Cd6 N12 O6 S12, 2(Cl O4), H2 O'
_chemical_formula_sum            'C68 H104 Cd6 Cl2 N12 O15 S12'
_chemical_formula_weight         2459.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.181(10)
_cell_length_b                   13.181(10)
_cell_length_c                   43.83(6)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.01
_cell_volume                     6595(11)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w and \y'
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            12821
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.3558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             3684
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                2972
_reflns_number_total             3636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302740j_si_002.cif
_cod_data_source_block           db04161
_cod_original_cell_volume        6594(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4334056