Four coordination complexes based on two novel carboxylate-functionalized resorcin[4]arenes: Structures, fluorescence and sensing of nitrobenzene and dichromate anions
Han, Xue; Lu, Bing-Bing; Yang, Jin; Wu, Hua; Liu, Ying-Ying; Ma, Jian-Fang; Inorganica Chimica Acta 482 (2018) 579–587; doi:10.1016/j.ica.2018.04.049

data_1563977
_publ_section_title
;
 Four coordination complexes based on two novel carboxylate-functionalized
 resorcin[4]arenes: Structures, fluorescence and sensing of nitrobenzene
 and dichromate anions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              579
_journal_page_last               587
_journal_paper_doi               10.1016/j.ica.2018.04.049
_journal_volume                  482
_journal_year                    2018
_chemical_formula_moiety         'C77 H73 Cl N2 O20 Zn2'
_chemical_formula_sum            'C77 H73 Cl N2 O20 Zn2'
_chemical_formula_weight         1512.56
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.767(3)
_cell_angle_beta                 109.118(3)
_cell_angle_gamma                107.516(4)
_cell_formula_units_Z            2
_cell_length_a                   13.8560(6)
_cell_length_b                   15.3260(6)
_cell_length_c                   19.8860(7)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2205
_cell_measurement_theta_min      2.9753
_cell_volume                     3726.9(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         16966
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.3020
_reflns_number_gt                11391
_reflns_number_total             16966
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2018-482-526.cif
_cod_data_source_block           compound-4
_cod_database_code               1563977