A triazine-functionalized nanoporous metal‒organic framework for the selective adsorption and chromatographic separation of transition metal ions and cationic dyes and white-light emission by Ln3+ ion encapsulation
Yousaf, Afifa; Arif, Ali Muhammad; Xu, Na; Zhou, Jie; Sun, Chun-Yi; Wang, Xin-Long; Su, Zhong-Min; Journal of Materials Chemistry C 7 (2019) 8861–; doi:10.1039/C9TC02786F

data_7237902
_publ_section_title
;
 A triazine-functionalized nanoporous metal--organic framework for the
 selective adsorption and chromatographic separation of transition metal
 ions and cationic dyes and white-light emission by Ln3+ ion encapsulation
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8861
_journal_paper_doi               10.1039/C9TC02786F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C38 Cd2 N12 O8'
_chemical_formula_sum            'C38 Cd2 N12 O8'
_chemical_formula_weight         977.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_date             2018-07-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-30 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.03
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.990(2)
_cell_length_b                   21.8182(14)
_cell_length_c                   21.818
_cell_measurement_reflns_used    6006
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     15381.8(13)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_unetI/netI     0.1539
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40201
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         2.253
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.519
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         13877
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      1.494
_refine_ls_R_factor_all          0.2445
_refine_ls_R_factor_gt           0.1624
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4623
_refine_ls_wR_factor_ref         0.4935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6612
_reflns_number_total             13877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02786f2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        15382.4(13)
_cod_database_code               7237902
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.872
_olex2_refinement_description
;
1. Restrained distances
 C22-C25
 2.9 with sigma of 0.02
 C23-C20
 2.9 with sigma of 0.02
 C28-C31
 2.9 with sigma of 0.02
 C29-C32
 2.9 with sigma of 0.02
 C30-C27
 2.9 with sigma of 0.02
 C26-C24
 1.7 with sigma of 0.02
2. Restrained planarity
 C32, C28, C29, C30
 with sigma of 0.1
 N6, C3, N5, C2, N7, C4
 with sigma of 0.1
 C36, C37, C38, C39
 with sigma of 0.1
 C26, C24, C25, C20, C22, C23
 with sigma of 0.1
 C19, C14, C9, C13, C12, C11, C10
 with sigma of 0.1
3. Rigid bond restraints
 C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C10 \\sim C12 \\sim C11: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C24 \\sim C23 \\sim C25: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C27 \\sim C32 \\sim C28: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C31 \\sim C32 \\sim C30 \\sim C33: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C35 \\sim C34 \\sim C36: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C23 \\sim C22 \\sim C24: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C36 \\sim C35 \\sim C37: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C39 \\sim C38 \\sim C34 \\sim C18: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N5) \\sim
Ueq, Uanis(N6) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N11)
\\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(N14) \\sim Ueq:
with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C27) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N7) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N12) \\sim Ueq,
Uanis(N13) \\sim Ueq, Uanis(N14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
5.a :
 C9(C10,C11,C12,C13,C14), C27(C28,C29,C30,C31,C32)
5.b Fitted hexagon refined as free rotating group:
 C2(N5,C3,N6,C4,N7), C20(C21,C22,C23,C24,C25), C34(C35,C36,C37,C38,C39)
;
_shelx_res_checksum              57521
_shelx_fab_checksum              78988
_olex2_submission_special_instructions 'No special instructions were received'