Controlling interpenetration in metal‒organic frameworks by tuning the conformations of flexible bis(triazole) ligands
He, Xiang; Lu, Xiao-Peng; Tian, Yu-Yang; Li, Ming-Xing; Zhu, Shourong; Xing, Feifei; Morris, Russell E.; CrystEngComm 15 (2013) 9437–; doi:10.1039/c3ce40445e

data_7214551
_publ_section_title
;
 Controlling interpenetration in metal--organic frameworks by tuning the
 conformations of flexible bis(triazole) ligands
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9437
_journal_paper_doi               10.1039/c3ce40445e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C42 H42 N6 O16 Zn2'
_chemical_formula_weight         1017.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.9250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3296(18)
_cell_length_b                   10.0183(9)
_cell_length_c                   20.7795(19)
_cell_measurement_temperature    296(2)
_cell_volume                     4107.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12547
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0600P)^2^+8.0033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                3372
_reflns_number_total             4709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40445e.txt
_cod_data_source_block           dy
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214551