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_7239869
_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         'C9 H3 Mn O6, C4 H9 N O, C2 H8 N'
_chemical_formula_sum            'C15 H20 Mn N2 O7'
_chemical_formula_weight         395.27
_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   geom
_atom_sites_solution_primary     iterative
_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                 97.104(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4648(3)
_cell_length_b                   16.2782(6)
_cell_length_c                   11.5458(4)
_cell_measurement_reflns_used    7793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.50
_cell_volume                     1765.20(11)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.504
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6863
_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    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.644
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1385P)^2^+4.3883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3431
_reflns_number_total             4396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01691k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7239868--7239872.cif.'
_cod_database_code               7239869
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.452
_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
 C13-C16
 1.522 with sigma of 0.01
 C13-O7
 1.207 with sigma of 0.01
 C13-N2
 1.379 with sigma of 0.01
 N2-C14 = N2-C15
 1.462 with sigma of 0.01
 C16-N2
 2.471 with sigma of 0.02
 O7-N2
 2.274 with sigma of 0.02
 C16-O7
 2.372 with sigma of 0.02
 C13-C14 = C14-C15 = C13-C15
 2.5 with sigma of 0.02
 C15-C16
 3.1 with sigma of 0.02
3. Restrained planarity
 C13, C14, C15, C16, N2, O7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C13) = Uanis(O7) = Uanis(C14) = Uanis(C15) = Uanis(N2)
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              12875
_shelx_fab_checksum              28016
_olex2_submission_special_instructions 'No special instructions were received'