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_7214552
_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            'C60 H46 N12 O10 Zn2'
_chemical_formula_weight         1225.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.531(2)
_cell_angle_beta                 100.790(2)
_cell_angle_gamma                92.305(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1203(19)
_cell_length_b                   12.479(2)
_cell_length_c                   12.856(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1438.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.093
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     603
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1570P)^2^+0.9338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2581
_reflns_number_gt                3381
_reflns_number_total             4942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40445e.txt
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214552