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_7058686
_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         'C34 H20 Mn N2 O8'
_chemical_formula_sum            'C34 H20 Mn N2 O8'
_chemical_formula_weight         639.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-24 deposited with the CCDC.    2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.646(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.166(4)
_cell_length_b                   17.6501(10)
_cell_length_c                   14.104(7)
_cell_measurement_reflns_used    1977
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0070
_cell_measurement_theta_min      3.6780
_cell_volume                     2752.7(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0866P)^2^+6.4520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2182
_reflns_number_total             3131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03530c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058686--7058689.cif.'
_cod_database_code               7058686
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              76256