Porous Double-Walled Metal Triazolate Framework Based upon a Bifunctional Ligand and a Pentanuclear Zinc Cluster Exhibiting Selective CO2 Uptake
Wen-Yang Gao; Wuming Yan; Rong Cai; Le Meng; Andrea Salas; Xi-Sen Wang; Lukasz Wojtas; Xiaodong Shi; Shengqian Ma; Inorganic Chemistry 51 (2012) 4423–4425; doi:10.1021/ic3002256

data_4328986
_publ_section_title
;
 Porous Double-Walled Metal Triazolate Framework Based upon a Bifunctional
 Ligand and a Pentanuclear Zinc Cluster Exhibiting Selective CO2 Uptake
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4423
_journal_page_last               4425
_journal_paper_doi               10.1021/ic3002256
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C45 H25 N15 O12 Zn5'
_chemical_formula_weight         1294.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           108
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.368(3)
_cell_length_b                   28.368(3)
_cell_length_c                   33.958(4)
_cell_measurement_temperature    100(2)
_cell_volume                     27327(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72267
_diffrn_reflns_theta_full        10.82
_diffrn_reflns_theta_max         10.82
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.629
_exptl_crystal_description       block
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                4220
_reflns_number_total             5595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002256_si_002.cif
_cod_data_source_block           MTAF-1
_cod_original_cell_volume        27328(5)
_cod_database_code               4328986