Pillaring Zn-Triazolate Layers with Flexible Aliphatic Dicarboxylates into Three-Dimensional Metal−Organic Frameworks
Lin, Yan-Yong; Zhang, Yue-Biao; Zhang, Jie-Peng; Chen, Xiao-Ming; Crystal Growth & Design 8 (2008) 3673–; doi:10.1021/cg800289c

data_4503692
_publ_section_title
;
 Pillaring Zn-Triazolate Layers with Flexible Aliphatic Dicarboxylates
 into Three-Dimensional Metal&#x2212;Organic Frameworks
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3673
_journal_paper_doi               10.1021/cg800289c
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C13 H20 N8 O4 Zn2'
_chemical_formula_weight         483.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                   15.962(3)
_cell_length_b                   24.972(5)
_cell_length_c                   9.655(2)
_cell_measurement_temperature    123(2)
_cell_volume                     3848.5(13)
_computing_cell_refinement       'SAINT-PLUS 6.0, Bruker AXS Inc.'
_computing_data_collection       'SMART for Windows NT, Bruker AXS Inc.'
_computing_data_reduction        'SAINT-PLUS 6.0, Bruker AXS Inc.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6373
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                1739
_reflns_number_total             2368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800289c_si_001.cif
_cod_data_source_block           7
_cod_original_cell_volume        3848.3(14)
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               4503692