A zinc(II) metal-organic framework based on triazole and dicarboxylate ligands for selective adsorption of hexane isomers
Yun Ling,; Zhen-Xia Chen; Fu-Peng Zhai; Ya-Ming Zhou; Lin-Hong Weng; Dong-Yuan Zhao; Chem.Commun. 47 (2011) 7197–; doi:10.1039/c1cc12253c

data_7106559
_publ_contact_author_address
;     
Department of Chemistry, 
Fudan University, Shanghai(200433), 
China
;
_publ_contact_author_email       dyzhao@fudan.edu.cn
_publ_contact_author_name        'Dong-Yuan, Zhao'
_publ_section_title
;
 A zinc(II) metal-organic framework based on triazole and dicarboxylate
 ligands for selective adsorption of hexane isomers
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              7197
_journal_paper_doi               10.1039/c1cc12253c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C21 H25 N4 O10 Zn2'
_chemical_formula_weight         624.19
_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                 127.821(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.222(19)
_cell_length_b                   17.716(16)
_cell_length_c                   14.376(13)
_cell_measurement_reflns_used    2912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.42
_cell_volume                     4270(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8880
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1593P)^2^+5.7396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2674
_reflns_number_gt                2518
_reflns_number_total             3972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12253c.txt
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7106559