Construction of fluorescence active MOFs with symmetrical and conformationally rigid N-2-aryl-triazole ligands
Li, Jingyang; He, Ying; Wang, Li; Li, Guanghua; Zou, Yongcun; Yan, Yan; Li, Dandan; Shi, Xinli; Song, Zhiguang; Shi, Xiaodong; RSC Advances 10 (2020) 41921–41925; doi:10.1039/D0RA09305J

data_7241684
_publ_section_title
;
 Construction of fluorescence active MOFs with symmetrical and
 conformationally rigid N-2-aryl-triazole ligands
;
_journal_issue                   68
_journal_name_full               'RSC Advances'
_journal_page_first              41921
_journal_page_last               41925
_journal_paper_doi               10.1039/D0RA09305J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C41 H28 Cd N7 O9'
_chemical_formula_weight         875.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.365(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.010(2)
_cell_length_b                   9.0351(5)
_cell_length_c                   38.6788(18)
_cell_measurement_reflns_used    39663
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      25.434
_cell_measurement_theta_min      2.328
_cell_volume                     10739.6(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      202(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            39663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.434
_diffrn_reflns_theta_min         2.328
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9864
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0608P)^2^+68.2692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8290
_reflns_number_total             9864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra09305j2.cif
_cod_data_source_block           l_sqd
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               7241684
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              29367