Mixed matrix membranes based on fluorescent coordination polymers for the detection of Cr2O72− in water
Teng, Yu-Kang; Wu, Qian; Sun, Yao; Wang, Chen; Zhang, Rui; Lu, Zhen-Zhong; CrystEngComm 26 (2024) 2635–2640; doi:10.1039/D4CE00182F

data_7248564
_publ_section_title
;
 Mixed matrix membranes based on fluorescent coordination polymers for the
 detection of Cr2O72&#x2212; in water
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2635
_journal_page_last               2640
_journal_paper_doi               10.1039/D4CE00182F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C56 H48 N8 O8 Zn2'
_chemical_formula_sum            'C56 H48 N8 O8 Zn2'
_chemical_formula_weight         1091.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-15 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                64.117(3)
_cell_angle_beta                 79.161(3)
_cell_angle_gamma                77.410(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9919(7)
_cell_length_b                   16.8356(10)
_cell_length_c                   17.1730(9)
_cell_measurement_reflns_used    4674
_cell_measurement_temperature    295.62
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.38
_cell_volume                     3027.2(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295.62
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.1667
_diffrn_reflns_av_unetI/netI     0.2048
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29361
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.990
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7743.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.618
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.0904
_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^)+(0.0789P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5070
_reflns_number_total             10314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00182f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7248562--7248564.cif.'
_cod_database_code               7248564
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.816
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Zn1, O2, C1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O8, O7, C6, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Zn1 \\sim O2 \\sim C1: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
O8 \\sim O7 \\sim C6 \\sim C5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4.a Ternary CH refined with riding coordinates:
 C6(H6), C23(H23), C2(H2), C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C22(H22A,H22B), C25(H25A,H25B), C3(H3A,H3B),
 C24(H24A,H24B), C4(H4A,H4B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C56(H56), C29(H29), C49(H49), C55(H55), C37(H37), C54(H54),
 C52(H52), C50(H50), C38(H38), C51(H51), C36(H36), C11(H11), C34(H34), C28(H28),
  C45(H45), C35(H35), C33(H33), C42(H42), C9(H9), C17(H17), C27(H27), C13(H13),
 C10(H10), C43(H43), C44(H44), C18(H18), C12(H12)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              71865
_shelx_fab_checksum              38387
_olex2_submission_special_instructions 'No special instructions were received'