Synthesis, structure, and properties of a 3D porous Zn(II) MOF constructed from a terpyridine-based ligand
Wang, Wen; Xiao, Zhenyu; Lin, Huan; Wang, Rongming; Zhang, Liangliang; Sun, Daofeng; RSC Adv.  (2016) –; doi:10.1039/C5RA27368D

data_7224118
_publ_section_title
;
 Synthesis, structure, and properties of a 3D porous Zn(II) MOF
 constructed from a terpyridine-based ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA27368D
_journal_year                    2016
_chemical_formula_moiety         'C42 H22 N6 O10 Zn2'
_chemical_formula_sum            'C42 H22 N6 O10 Zn2'
_chemical_formula_weight         901.40
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7284(3)
_cell_length_b                   20.8912(5)
_cell_length_c                   28.9741(6)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.3560
_cell_measurement_theta_min      4.0330
_cell_volume                     10125.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Cu
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.000
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8930
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1432P)^2^+11.9761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2486
_reflns_number_gt                6438
_reflns_number_total             8930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra27368d2.cif
_cod_data_source_block           p
_cod_original_cell_volume        10125.7(4)
_cod_database_code               7224118
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C40-O6
 1.25 with sigma of 0.01
 C40-O5
 1.25 with sigma of 0.01
 C40-O6
 1.25 with sigma of 0.01
 C40-O5
 1.25 with sigma of 0.01
 C1-O2
 1.25 with sigma of 0.01
3. Rigid bond restraints
 Zn1, O5
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C38(H38), C6(H6), C26(H26), C32(H32), C29(H29), C41(H41), C24(H24),
 C27(H27), C3(H3), C17(H17), C14(H14), C34(H34), C42(H42), C8(H8), C5(H5),
 C35(H35), C33(H33), C20(H20), C11(H11), C13(H13), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'