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_7248562
_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         'C64 H60 N8 O12 Zn2, H2 O'
_chemical_formula_sum            'C64 H62 N8 O13 Zn2'
_chemical_formula_weight         1281.95
_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   mixed
_audit_creation_date             2023-12-29
_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                76.780(2)
_cell_angle_beta                 75.297(2)
_cell_angle_gamma                62.998(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3978(6)
_cell_length_b                   13.1970(7)
_cell_length_c                   21.5304(11)
_cell_measurement_reflns_used    7764
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.46
_cell_volume                     3009.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      193.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_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  0.0867
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65222
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.872
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         13689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0584P)^2^+10.2086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9475
_reflns_number_total             13689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00182f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7248562--7248564.cif.'
_cod_database_code               7248562
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 C42(H42), C45(H45), C50(H50), C53(H53), C58(H58), C61(H61)
2.c Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C51(H51A,
 H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C59(H59A,H59B),
 C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12A), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C34(H34),
  C35(H35), C36(H36), C38(H38), C39(H39), C40(H40)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O12(H12)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              48725
_shelx_fab_checksum              49964
_olex2_submission_special_instructions 'No special instructions were received'