A novel 2D infinite M3L2cage-based Cd(ii) microporous coordination polymer with a tripodal carboxylic acid ligand and solvent-dependent luminescence properties
Su, Jian; Yao, Liudi; Zhang, Jun; Yuan, Shizhen; Xie, Fazhi; Ding, Yi; Zhao, Meng; Wang, Shichao; Li, Hao; Zhang, Shengyi; Wu, Jieying; Tian, Yupeng; New J. Chem. 40 (2016) 97–; doi:10.1039/C5NJ02144H

data_7055174
_publ_section_title
;
 A novel 2D infinite M3L2cage-based Cd(ii) microporous coordination
 polymer with a tripodal carboxylic acid ligand and solvent-dependent
 luminescence properties
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              97
_journal_paper_doi               10.1039/C5NJ02144H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C26 H20 Cd N2 O8, 1.5(H2 O), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C27.5 H26.9 Cd N2.5 O10'
_chemical_formula_weight         600.84
_chemical_name_systematic        'compoud 1'
_chemical_properties_physical    Solvothermal
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   17.9949(7)
_cell_length_b                   17.9949(7)
_cell_length_c                   64.9775(8)
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.542
_cell_measurement_theta_min      2.263
_cell_volume                     18221.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            42303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.449
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.2806
_exptl_absorpt_correction_T_min  0.2246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_description       block
_exptl_crystal_F_000             5436
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_platon_squeeze_details
;
;
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1190P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1792
_reflns_number_total             3677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02144h2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7055174.cif.'
_cod_original_cell_volume        18221.8(14)
_cod_database_code               7055174
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2013-2
_shelx_res_checksum              62168