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_7248563
_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         'C46 H41 Cd2 N6 O8, 2(H2 O)'
_chemical_formula_sum            'C46 H45 Cd2 N6 O10'
_chemical_formula_weight         1066.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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                90
_cell_angle_beta                 104.9600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1661(2)
_cell_length_b                   20.0691(4)
_cell_length_c                   17.0366(3)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.166
_cell_measurement_theta_min      4.115
_cell_volume                     4349.03(13)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34284
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.297
_diffrn_reflns_theta_min         3.473
_exptl_absorpt_coefficient_mu    8.392
_exptl_absorpt_correction_T_max  0.255
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.7397.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7917
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+1.9375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7271
_reflns_number_total             7917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00182f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7248562--7248564.cif.'
_cod_database_code               7248563
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.313
_shelx_estimated_absorpt_t_min   0.248
_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,H) groups
2. Rigid bond restraints
 N1, C39, N2, C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim C39 \\sim N2 \\sim C38 \\sim C37: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
4.a Riding coordinates:
 O10(H10A,H10B), O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C5(H5), C13(H13), C10(H10), C2(H2)
4.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C15(H15A,H15B), C14(H14A,H14B), C3(H3A,H3B), C7(H7A,
 H7B), C11(H11A,H11B), C12(H12A,H12B)
4.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C35(H35), C34(H34), C19(H19), C21(H21), C39(H39), C23(H23),
 C22(H22), C30(H30), C36(H36), C31(H31), C33(H33), C32(H32), C46(H46), C18(H18),
  C17(H17), C44(H44), C43(H43), C45(H45), C38(H38), C37(H37)
;
_shelx_res_checksum              38292
_olex2_submission_special_instructions 'No special instructions were received'