Two new luminescence cadmium coordination polymers constructed by 4,4′-di(4H-1,2,4-triazol-4-yl)-1,1′-biphenyl and polycarboxylic acids: syntheses, structures, Fe3+ identifying and photo-degradable properties
Huang, Qi; Huang, Ji-Han; Gu, Lei; Ruan, Jia-xin; Yu, Ying-Hui; Gao, Jin-Sheng; RSC Advances 8 (2018) 557–; doi:10.1039/C7RA10855A

data_7229849
_publ_section_title
;
 Two new luminescence cadmium coordination polymers constructed by
 4,4&#x2032;-di(4H-1,2,4-triazol-4-yl)-1,1&#x2032;-biphenyl and
 polycarboxylic acids: syntheses, structures, Fe3+ identifying and
 photo-degradable properties
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              557
_journal_paper_doi               10.1039/C7RA10855A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C42 H32 Cd3 N9 O16, H2 O'
_chemical_formula_sum            'C42 H34 Cd3 N9 O17'
_chemical_formula_weight         1273.98
_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_method           SHELXL-2014/7
_audit_update_record
;
2017-09-30 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.188(2)
_cell_length_b                   28.963(6)
_cell_length_c                   16.627(5)
_cell_measurement_reflns_used    37214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.99
_cell_volume                     4346(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32304
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+2.2627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6515
_reflns_number_total             7632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra10855a2.cif
_cod_data_source_block           h560
_cod_original_cell_volume        4346.3(19)
_cod_database_code               7229849
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.760
_shelx_res_checksum              28882