Aromatic 3,5-Di(2′,4′-dicarboxylphenyl)benozoic acid based coordination polymers as luminescent sensor for the sensitive detection of chromate anions in aqueous solution
Fan, Liming; Zhao, Li; Wang, Jiang; Lv, Hongxiao; Zhang, Yujuan; Hu, Tuoping; Zhang, Xiutang; Journal of Solid State Chemistry 266 (2018) 189–195; doi:10.1016/j.jssc.2018.07.021

data_1560798
_publ_section_title
;
 Aromatic 3,5-Di(2&#x2032;,4&#x2032;-dicarboxylphenyl)benozoic acid based
 coordination polymers as luminescent sensor for the sensitive detection
 of chromate anions in aqueous solution
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              189
_journal_page_last               195
_journal_paper_doi               10.1016/j.jssc.2018.07.021
_journal_volume                  266
_journal_year                    2018
_chemical_formula_sum            'C82 H60 N12 Ni3 O24'
_chemical_formula_weight         1773.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.9220(10)
_cell_angle_beta                 101.1440(10)
_cell_angle_gamma                109.5620(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3259(4)
_cell_length_b                   12.6968(5)
_cell_length_c                   16.7920(7)
_cell_measurement_reflns_used    3532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.833
_cell_measurement_theta_min      2.893
_cell_volume                     1921.15(14)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34137
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.7432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.297
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.8317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5940
_reflns_number_total             6751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1921.15(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1560798
_cod_database_fobs_code 1560798