Three new Zn(ii) coordination polymers for highly selective and sensitive detection of Fe3+
He, Yuan-Chun; Yu, Hao-Long; Zhao, Kai-Yang; Wang, Yao; Geng, Chang-Sheng; Wu, Shuang; Yang, Hong-Kun; Zhao, Fang-Hua; CrystEngComm 25 (2023) 328–336; doi:10.1039/D2CE01382G

data_7246067
_publ_section_title
;
 Three new Zn(ii) coordination polymers for highly selective and sensitive
 detection of Fe3+
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              328
_journal_page_last               336
_journal_paper_doi               10.1039/D2CE01382G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C57 H55 N10 O15 Zn3, 0.5(H2 O)'
_chemical_formula_sum            'C57 H56 N10 O15.5 Zn3'
_chemical_formula_weight         1325.22
_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     iterative
_audit_creation_date             2022-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.684(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.416(2)
_cell_length_b                   13.1343(13)
_cell_length_c                   18.2143(19)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.854
_cell_measurement_theta_min      2.256
_cell_volume                     5788.6(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_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     0.71076
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61005
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.033
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         10555
_refine_ls_number_restraints     1094
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0740P)^2^+20.5758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7748
_reflns_number_total             10555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01382g2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5788.7(10)
_cod_original_formula_sum        'C57 H56 N10 O15.50 Zn3'
_cod_database_code               7246067
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.779
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Restrained distances
 N3-C41 \\sim N3-C41A
 with sigma of 0.02
 N1-C35 \\sim N1-C35A
 with sigma of 0.02
 C34-H34 \\sim C33-H33
 with sigma of 0.02
 N2-C35 \\sim N2-C35A
 with sigma of 0.02
 N1-C35A \\sim N1-C35
 with sigma of 0.02
 N4-C42 \\sim N4-C42A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 N2-C35A \\sim N2-C35
 with sigma of 0.02
 N4-C41 \\sim N4-C41A
 with sigma of 0.04
 N3-C42 \\sim N3-C42A
 with sigma of 0.04
 N4-C42A \\sim N4-C42
 with sigma of 0.02
 C41A-C42A \\sim C41-C42
 with sigma of 0.02
 N3-C40 \\sim N4-C40
 with sigma of 0.02
 C38-C37 \\sim C39-C38 \\sim C37-C36
 with sigma of 0.02
 C29-C32 \\sim C29-C32A
 with sigma of 0.02
 Zn3-O12 \\sim Zn3-O12A
 with sigma of 0.02
 Zn3-C32 \\sim Zn3-C32A
 with sigma of 0.04
 O11-C29 \\sim O11A-C29
 with sigma of 0.04
 O11-C32 \\sim O11A-C32A
 with sigma of 0.02
 O11-O12 \\sim O11A-O12A
 with sigma of 0.04
 O12-C29 \\sim O12A-C29
 with sigma of 0.04
 O12A-C32A \\sim O12-C32
 with sigma of 0.02
 C32-C29 \\sim C32A-C29
 with sigma of 0.02
 O11A-C32A \\sim O11-C32
 with sigma of 0.02
 Zn3-O12A \\sim Zn3-O12
 with sigma of 0.02
 O12-C32 \\sim O12A-C32A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C43 \\sim C44
\\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52
\\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C35 \\sim C41 \\sim C42
\\sim C35A \\sim C41A \\sim C42A: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
C41A \\sim C42A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C32A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 N3, N4, C41A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, N4, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C41A)=1-FVAR(1)
 Sof(C41)=FVAR(1)
 Sof(C35A)=Sof(H35A)=1-FVAR(2)
 Sof(C35)=Sof(H35)=FVAR(2)
 Sof(O11A)=Sof(O12A)=Sof(C32A)=1-FVAR(3)
 Sof(O11)=Sof(O12)=Sof(C32)=FVAR(3)
 Fixed Sof: C42(0.75) C42A(0.25) O2W(0.5) H2WA(0.5) H2WB(0.5)
 Fixed X: C42A(-0.64849)
 Fixed Y: C34(0.4169)
 Fixed Z: C42A(1.125381)
5.a Free rotating group:
 O2W(H2WA,H2WB)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C24(H24A,H24B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C46(H46A,H46B), C47(H47A,H47B), C51(H51A,H51B), C52(H52A,H52B),
  C56(H56A,H56B), C57(H57A,H57B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20),
 C21(H21), C22(H22), C26(H26), C28(H28), C30(H30), C33(H33), C40(H40), C43(H43),
  C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55),
 C35(H35), C41(H41), C42(H42), C35A(H35A)
;
_shelx_res_checksum              15557
_shelx_hkl_checksum              41316
_olex2_submission_special_instructions 'No special instructions were received'