Luminescence sensing, electrochemical, and magenetic properties of 2D coordination polymers based on the mixed ligands p-terphenyl-2,2′′,5′′,5′′′-tetracarboxylate acid and 1,10-phenanthroline
Fan, Liming; Liu, Zhangjie; Zhang, Yujuan; Wang, Feng; Zhao, Dongsheng; Yang, Jiandong; Zhang, Xiutang; New Journal of Chemistry 43 (2019) 13349–; doi:10.1039/C9NJ03530C

data_7058689
_publ_section_title
;
 Luminescence sensing, electrochemical, and magenetic properties of 2D
 coordination polymers based on the mixed ligands
 p-terphenyl-2,2&#x2032;&#x2032;,5&#x2032;&#x2032;,5&#x2032;&#x2032;&#x2032;-tetracarboxylate
 acid and 1,10-phenanthroline
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13349
_journal_paper_doi               10.1039/C9NJ03530C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C46 H26 Cd2 N4 O8'
_chemical_formula_sum            'C46 H26 Cd2 N4 O8'
_chemical_formula_weight         987.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_audit_update_record
;
2019-07-04 deposited with the CCDC.    2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                77.963(1)
_cell_angle_beta                 81.976(1)
_cell_angle_gamma                69.656(1)
_cell_formula_units_Z            1
_cell_length_a                   9.7425(4)
_cell_length_b                   9.7964(4)
_cell_length_c                   10.3959(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      3.114
_cell_volume                     907.42(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19033
_diffrn_reflns_theta_full        27.5139
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.7753.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.8071
_exptl_crystal_description       block
_exptl_crystal_F_000             488.6085
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.7697
_refine_diff_density_min         -0.4876
_refine_diff_density_rms         0.0796
_refine_ls_d_res_high            0.7693
_refine_ls_d_res_low             6.5431
_refine_ls_goodness_of_fit_ref   1.0489
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0489
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.7068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3902
_reflns_number_total             4172
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj03530c2.cif
_cod_data_source_block           2_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058686--7058689.cif.'
_cod_database_code               7058689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 c7(H7), c6(H6), c16(H16), c17(H17), c18(H18), c15(H15), c12(H12), c10(H10),
 c11(H11), c1(H1), c2(H2), c3(H3), c21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'