Multifunctional luminescent coordination polymers based on tricarboxylic acid for the detection of 2,4-dinitrophenol and iron(iii) and aluminum(iii) ions
Arici, Mürsel; New Journal of Chemistry 43 (2019) 3690–; doi:10.1039/C8NJ04046J

data_7058122
_publ_section_title
;
 Multifunctional luminescent coordination polymers based on tricarboxylic
 acid for the detection of 2,4-dinitrophenol and iron(iii) and
 aluminum(iii) ions
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3690
_journal_paper_doi               10.1039/C8NJ04046J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C88 H64 N14 O24 Zn4, 4(H2 O)'
_chemical_formula_sum            'C88 H72 N14 O28 Zn4'
_chemical_formula_weight         2035.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-26
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5457)
;
_audit_update_record
;
2018-08-03 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.036(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.201(3)
_cell_length_b                   9.4564(8)
_cell_length_c                   13.5795(10)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.91
_cell_volume                     4001.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;

Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.913
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  28.38
_exptl_absorpt_correction_T_min  2.91
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+222.1402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.2967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3642
_reflns_number_total             3929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04046j2.cif
_cod_data_source_block           mursel41_4_a
_cod_depositor_comments          'Adding full bibliography for 7058122.cif.'
_cod_original_cell_volume        4000.9(6)
_cod_database_code               7058122
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2A) = Uanis(O3) = Uanis(C14A) = Uanis(C15A) = Uanis(C12A) = Uanis(C11A)
= Uanis(N4) = Uanis(C7) = Uanis(O5A) = Uanis(C17) = Uanis(C22) = Uanis(C10A) =
Uanis(C9) = Uanis(C10) = Uanis(C18) = Uanis(C11) = Uanis(N2) = Uanis(C20) =
Uanis(C12) = Uanis(C13A) = Uanis(C22A) = Uanis(O6A)
3. Others
 Fixed Sof: H4A(0.75) H4B(0.25) O6A(0.4) C22(0.5) N2(0.5) O5A(0.4) C13(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15(0.5) C10A(0.25) C11A(0.5) H11A(0.5) C12A(0.5)
 H12A(0.5) O5(0.6) N2A(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) C13A(0.5) C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C10(0.75) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C22A(0.5) O6(0.6)
4.a Free rotating group:
 O7(H7A,H7B)
4.b Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), N4(H4A), N4(H4B), C3(H3), C5(H5), C21(H21), C20(H20), C17(H17),
 C18(H18), C14(H14), C15(H15), C11A(H11A), C12A(H12A), N2A(H2A), C14A(H14A),
 C15A(H15A), C11(H11), C12(H12)
4.d Fitted hexagon refined as free rotating group:
 C13(C14,C15,C10A,C11A,C12A), C13A(C14A,C15A,C10,C11,C12)
4.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_olex2_submission_special_instructions 'No special instructions were received'