A series of anionic MOFs with cluster-based, pillared-layer and rod-spacer motifs: near-sunlight white-light emission and selective dye capture
Wang, Ce; Yin, Zheng; Cheng, Zhao; Ma, Wei-Min; Li, Xi-Yao; Hu, Xiao-Ting; Shi, Rong; Chen, Ao-Wei; Ma, Yang-Min; CrystEngComm 22 (2020) 878–887; doi:10.1039/C9CE01691K

data_7239868
_publ_section_title
;
 A series of anionic MOFs with cluster-based, pillared-layer and
 rod-spacer motifs: near-sunlight white-light emission and selective dye
 capture
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              878
_journal_page_last               887
_journal_paper_doi               10.1039/C9CE01691K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C44 H30 N2 O26 Zn5, C2 H8 N'
_chemical_formula_sum            'C46 H38 N3 O26 Zn5'
_chemical_formula_weight         1375.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-02 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.403(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.2857(13)
_cell_length_b                   16.9980(7)
_cell_length_c                   28.4898(12)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.40
_cell_volume                     14601.3(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1079
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.396
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0806 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8778. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.505
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         14346
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1335
_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^)+(0.1894P)^2^+771.9362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3646
_refine_ls_wR_factor_ref         0.3997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9001
_reflns_number_total             14346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01691k2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7239868--7239872.cif.'
_cod_database_code               7239868
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.729
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-O25 = C40-O26
 1.21 with sigma of 0.01
 C37-N1 = C40-N2
 1.37 with sigma of 0.01
 N1-C38 = N1-C39 = N2-C41 = N2-C42 = N3-C44 = N3-C45
 1.45 with sigma of 0.01
 N1-O25 = N2-O26
 2.23 with sigma of 0.02
 C37-C38 = C37-C39 = C40-C41 = C40-C42
 2.44 with sigma of 0.02
 C38-C39 = C41-C42 = C44-C45
 2.51 with sigma of 0.02
 C39-O25 = C41-O26
 2.71 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C42) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(N2) \\sim Ueq:
with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(C2) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
4.b Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C13(H13), C15(H15), C20(H20), C22(H22),
 C24(H24), C29(H29), C31(H31), C33(H33)
4.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_shelx_res_checksum              3194
_shelx_fab_checksum              84748
_olex2_submission_special_instructions 'No special instructions were received'