Rational synthesis of an ultra-stable Zn(ii) coordination polymer based on a new tripodal pyrazole ligand for the highly sensitive and selective detection of Fe<sup>3+</sup> and Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> in aqueous media.
Zhang, Shi-Hui; Zhang, Shu-Yu; Li, Jing-Rong; Huang, Zhen-Qi; Yang, Jing; Yue, Ke-Fen; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11201–11208; doi:10.1039/d0dt01996h

data_7704914
_publ_section_title
;
 Rational synthesis of an ultra-stable Zn(ii) coordination polymer based
 on a new tripodal pyrazole ligand for the highly sensitive and selective
 detection of Fe<sup>3+</sup> and Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup>
 in aqueous media.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11201
_journal_page_last               11208
_journal_paper_doi               10.1039/d0dt01996h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 N6 O6 Zn'
_chemical_formula_sum            'C24 H16 N6 O6 Zn'
_chemical_formula_weight         549.80
_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
_audit_creation_date             2018-04-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0291(19)
_cell_length_b                   8.3132(10)
_cell_length_c                   17.158(2)
_cell_measurement_reflns_used    3592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.37
_cell_volume                     2285.6(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.783
_diffrn_reflns_theta_min         2.375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0636 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.8924. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0445P)^2^+0.3940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3819
_reflns_number_total             4807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01996h2.cif
_cod_data_source_block           xb9884_0m_shelxl
_cod_depositor_comments          'Adding full bibliography for 7704914.cif.'
_cod_original_cell_volume        2285.5(5)
_cod_database_code               7704914
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), N11(H11), C14(H14), C17(H17), C18(H18), C22(H22), C23(H23), C28(H28),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'