A semiconducting microporous framework of Cd6Ag4(SPh)16 clusters interlinked using rigid and conjugated bipyridines
Chao Xu; Niklas Hedin; Hua-Tian Shi; Qian-Feng Zhang; Chem.Commun. 50 (2014) 3710–; doi:10.1039/c3cc49660k

data_7112146
_publ_section_title
;
 A semiconducting microporous framework of Cd6Ag4(SPh)16 clusters
 interlinked using rigid and conjugated bipyridines
;
_journal_name_full               Chem.Commun.
_journal_page_first              3710
_journal_paper_doi               10.1039/c3cc49660k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C108 H108 Ag4 Cd6 N4 O4 S16'
_chemical_formula_weight         3144.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.6590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4501(4)
_cell_length_b                   16.8939(3)
_cell_length_c                   36.0972(8)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.21
_cell_measurement_theta_min      2.28
_cell_volume                     12359.7(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick,2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart APEX II 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  0.1038
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            103188
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         21734
_refine_ls_number_restraints     1139
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                9051
_reflns_number_total             21734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49660k2.cif
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7112146