Highly selective sensing of Fe<sup>3+</sup>/Hg<sup>2+</sup> and proton conduction using two fluorescent Zn(ii) coordination polymers.
Xu, Tian-Yang; Nie, Hong-Jiao; Li, Jia-Ming; Shi, Zhong-Feng; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11129–11141; doi:10.1039/d0dt02327b

data_7704872
_publ_section_title
;
 Highly selective sensing of Fe<sup>3+</sup>/Hg<sup>2+</sup> and proton
 conduction using two fluorescent Zn(ii) coordination polymers.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11129
_journal_page_last               11141
_journal_paper_doi               10.1039/d0dt02327b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C50 H36 N12 O12 S2 Zn3, 3(H2 O), H2 O0.5'
_chemical_formula_sum            'C50 H44 N12 O15.5 S2 Zn3'
_chemical_formula_weight         1321.20
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6892(9)
_cell_length_b                   18.5404(13)
_cell_length_c                   22.1736(16)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.20
_cell_volume                     5205.4(6)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43409
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         1.433
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0433P)^2^+5.8127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7125
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02327b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704871--7704872.cif.'
_cod_original_formula_sum        'C50 H44 N12 O15.50 S2 Zn3'
_cod_database_code               7704872
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.700
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O14(0.5) O15(0.5) H15A(0.5) H15B(0.5) O17(0.5) H17A(0.5) H17B(0.5)
3.a Riding coordinates:
 O13(H13A,H13B), O16(H16A,H16B), O14(H14A,H14B), O15(H15A,H15B), O17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C17(H17), C26(H26), C11(H11), C7(H7), C50(H50), C22(H22),
 C41(H41), C46(H46), C23(H23), C5(H5), C29(H29), C4(H4), C43(H43), C47(H47),
 C35(H35), C34(H34), C20(H20), C44(H44), C40(H40), C36(H36), C37(H37), C38(H38),
  C49(H49), C15(H15), C19(H19), C27(H27), C39(H39), C28(H28), C16(H16),
 C25(H25), C48(H48), C24(H24), C31(H31), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'