Metal‒organic frameworks constructed from tib and carboxylate acid ligands: selective sensing of nitro explosives and magnetic properties
Yang, Liu; Cao, Li; Li, Xiao; Qin, Chao; Zhao, Liang; Shao, Kui-Zhan; Su, Zhong-Min; Dalton Trans.  (2017) –; doi:10.1039/C7DT01306J

data_7042937
_publ_section_title
;
 Metal--organic frameworks constructed from tib and carboxylate acid
 ligands: selective sensing of nitro explosives and magnetic properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01306J
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H12 Cd N7 O7'
_chemical_formula_sum            'C19 H24 Cd N7 O13'
_chemical_formula_weight         670.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.635(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.146(5)
_cell_length_b                   13.540(5)
_cell_length_c                   17.464(5)
_cell_measurement_reflns_used    5096
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.011
_cell_measurement_theta_min      2.160
_cell_volume                     3105.3(19)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.6
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     814
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.9973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4310
_reflns_number_total             5464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01306j2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3105.2(19)
_cod_database_code               7042937
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O6, C19
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O7, C19
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cd1, O1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cd1, O2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19
\\sim C11A \\sim C12A \\sim C11B \\sim C12B \\sim O1 \\sim O2 \\sim O3 \\sim O4
\\sim O5 \\sim O6 \\sim O7 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim
N6 \\sim N7: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
4. Others
 Fixed Sof: C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C11B(0.5) H11B(0.5)
 C12B(0.5) H12B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C11A(H11A), C12A(H12A), C11B(H11B), C12B(H12B)
;
_shelx_res_checksum              1826
_shelx_fab_checksum              44555
_olex2_submission_special_instructions 'No special instructions were received'