Seven luminescent metal‒organic frameworks constructed from 5-(triazol-1-yl)nicotinic acid: luminescent sensors for CrVI and MnO4− ions in an aqueous medium
Yan, Yang-Tian; Cao, Feng; Zhang, Wen-Yan; Zhang, Si-Si; Zhang, Fang; Wang, Yao-Yu; New Journal of Chemistry 42 (2018) 9865–; doi:10.1039/C8NJ01144C

data_7057318
_publ_section_title
;
 Seven luminescent metal--organic frameworks constructed from
 5-(triazol-1-yl)nicotinic acid: luminescent sensors for CrVI and
 MnO4&#x2212; ions in an aqueous medium
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9865
_journal_paper_doi               10.1039/C8NJ01144C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '0.5(C32 H28 Cd2 N16 O12)'
_chemical_formula_sum            'C16 H14 Cd N8 O6'
_chemical_formula_weight         526.75
_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   mixed
_audit_creation_date             2018-04-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_audit_update_record
;
2018-04-07 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.307(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.912(3)
_cell_length_b                   7.1031(16)
_cell_length_c                   11.937(3)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.45
_cell_volume                     897.5(4)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5278
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         1.924
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0563 before and 0.0314 after correction. The Ratio of minimum to maximum transmission is 0.7900. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.1638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1847
_reflns_number_total             2185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01144c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057317--7057323.cif.'
_cod_original_cell_volume        897.4(3)
_cod_database_code               7057318
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3), C7(H7), C8(H8)
;
_shelx_res_checksum              85704
_olex2_submission_special_instructions 'No special instructions were received'