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_7239870
_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         'C27 H17 Cd5 O24'
_chemical_formula_sum            'C27 H17 Cd5 O24'
_chemical_formula_weight         1287.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1064(5)
_cell_length_b                   14.0180(4)
_cell_length_c                   18.9293(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4707.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37310
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         2.497
_exptl_absorpt_coefficient_mu    2.294
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2444
_refine_diff_density_max         3.800
_refine_diff_density_min         -5.583
_refine_diff_density_rms         0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         11527
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.2691
_refine_ls_R_factor_gt           0.2531
_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^)+(0.1428P)^2^+748.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5548
_refine_ls_wR_factor_ref         0.5618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9786
_reflns_number_total             11527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01691k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7239868--7239872.cif.'
_cod_database_code               7239870
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C21 = C20-C19
 1.45 with sigma of 0.01
 C19-O13 = C19-O14
 1.3 with sigma of 0.01
 C20-O15
 1.4 with sigma of 0.01
 C20-O13 = C20-O14 = O15-C19
 2.4 with sigma of 0.02
 O13-O14
 2.2 with sigma of 0.02
 C21-O15
 2.5 with sigma of 0.02
 C22-C23 = C23-C25
 1.45 with sigma of 0.01
 C22-O16 = C22-O17
 1.3 with sigma of 0.01
 C23-O18
 1.4 with sigma of 0.01
 C23-O16 = C23-O17 = O18-C22 = C25-C22
 2.4 with sigma of 0.02
 O16-O17
 2.2 with sigma of 0.02
 C25-O18
 2.5 with sigma of 0.02
3. Restrained planarity
 C19, C20, O13, O14
 with sigma of 0.01
 C22, C23, O16, O17
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.005
Uanis(C7) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C8) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C20(H20), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C5(H5), C16(H16), C14(H14), C12(H12)
5.c Fitted hexagon refined as free rotating group:
 C4(C3,C2,C7,C6,C5), C16(C15,C14,C13,C12,C11)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              54992
_olex2_submission_special_instructions 'No special instructions were received'