Hierarchical Guest Exchange and Step-by-Step Activation of a Biporous Coordination Framework
Sergey A. Sapchenko; Denis G. Samsonenko; Danil N. Dybtsev; Vladimir P. Fedin; Inorganic Chemistry 52 (2013) 9702–9704; doi:10.1021/ic400940w

data_4335820
_publ_section_title
;
 Hierarchical Guest Exchange and Step-by-Step Activation of a Biporous
 Coordination Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9702
_journal_page_last               9704
_journal_paper_doi               10.1021/ic400940w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural
'(Zn4 (C6 H12 N4)2 (C12 H6 O4)4) . (S4 N4) . 6(C6 H6)'
_chemical_formula_sum            'C96 H84 N12 O16 S4 Zn4'
_chemical_formula_weight         2051.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.846(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2241(3)
_cell_length_b                   31.2482(7)
_cell_length_c                   24.8982(5)
_cell_measurement_reflns_used    8959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.55
_cell_volume                     9421.6(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8444
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         23374
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0458P)^2^+3.4780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                15387
_reflns_number_total             23374
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400940w_si_002_2.cif
_cod_data_source_block           1s_6C6H6
_cod_database_code               4335820