Sequential effects of two cations on the fluorescence emission of a coordination polymer with Zn<sub>4</sub>O core in node.
Sendh, Jagajiban; Baruah, Jubaraj B.; RSC advances 14 (2024) 31598–31606; doi:10.1039/d4ra06309k

data_7249447
_publ_section_title
;
 Sequential effects of two cations on the fluorescence emission of a
 coordination polymer with Zn<sub>4</sub>O core in node.
;
_journal_issue                   43
_journal_name_full               'RSC advances'
_journal_page_first              31598
_journal_page_last               31606
_journal_paper_doi               10.1039/d4ra06309k
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C66 H41 N5 O21 Zn4, 0.3[C3H7NO]'
_chemical_formula_sum            'C66.9 H43.1 N5.3 O21.3 Zn4'
_chemical_formula_weight         1523.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.864(2)
_cell_angle_beta                 102.927(2)
_cell_angle_gamma                102.216(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3826(6)
_cell_length_b                   16.2352(10)
_cell_length_c                   21.2335(14)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.32
_cell_volume                     3188.4(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      301.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76479
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.372
_exptl_absorpt_coefficient_mu    1.570
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     1329
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0785P)^2^+5.8219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8566
_reflns_number_total             11225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra06309k2.cif
_cod_data_source_block           Zn4MOF
_cod_original_formula_sum        'C66.90 H43.10 N5.30 O21.30 Zn4'
_cod_database_code               7249447
_shelx_shelxl_version_number     2019/3
_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
 C1A-O1A
 1.22 with sigma of 0.02
 C1A-N5
 1.36 with sigma of 0.02
 N5-C1B
 1.45 with sigma of 0.02
 N5-C1C
 1.46 with sigma of 0.02
 C1A-C1B
 2.46 with sigma of 0.04
 C1A-C1C
 2.45 with sigma of 0.04
 Zn2-O1A \\sim Zn2-O1B
 with sigma of 0.02
 Zn2-C1A \\sim Zn2-C1E
 with sigma of 0.04
 N5-C1B \\sim N5-C1C
 with sigma of 0.02
 C1A-O1A \\sim C1E-O1B
 with sigma of 0.02
 C1A-N5 \\sim C1E-N5A
 with sigma of 0.02
 N5-C1B \\sim N5A-C40
 with sigma of 0.02
 N5-C1C \\sim N5A-C1D
 with sigma of 0.02
 C1A-C1B \\sim C1E-C40
 with sigma of 0.04
 C1A-C1C \\sim C1E-C1D
 with sigma of 0.04
 O1A-N5 \\sim O1B-N5A
 with sigma of 0.04
 C1B-C1C \\sim C40-C1D
 with sigma of 0.04
 C43-C44 \\sim C43-C44A
 with sigma of 0.02
 C53-C52 \\sim C53-C52A
 with sigma of 0.02
 C52-C54 \\sim C52A-C54A
 with sigma of 0.02
 C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C44-C54 \\sim C44A-C54A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C54-C48 \\sim C54A-C48A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 C48-C42 \\sim C48A-C42A
 with sigma of 0.02
 C48-C41 \\sim C48A-C41A
 with sigma of 0.02
 C50-C42 \\sim C50A-C42A
 with sigma of 0.02
 C46-C41 \\sim C46A-C41A
 with sigma of 0.02
 C43-C54 \\sim C43-C54A
 with sigma of 0.04
 C43-C45 \\sim C43-C45A
 with sigma of 0.04
 C53-C54 \\sim C53-C54A
 with sigma of 0.04
 C53-C51 \\sim C53-C51A
 with sigma of 0.04
 C52-C44 \\sim C52A-C44A
 with sigma of 0.04
 C52-C48 \\sim C52A-C48A
 with sigma of 0.04
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 C44-C48 \\sim C44A-C48A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C54-C45 \\sim C54A-C45A
 with sigma of 0.04
 C54-C51 \\sim C54A-C51A
 with sigma of 0.04
 C54-C42 \\sim C54A-C42A
 with sigma of 0.04
 C54-C41 \\sim C54A-C41A
 with sigma of 0.04
 C45-C41 \\sim C45A-C41A
 with sigma of 0.04
 C51-C42 \\sim C51A-C42A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 C42-C41 \\sim C42A-C41A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C12 \\sim C2A-C12A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C11-C10 \\sim C11-C10A
 with sigma of 0.02
 C12-C10 \\sim C12A-C10A
 with sigma of 0.02
 C12-C6 \\sim C12A-C6A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C10 \\sim C2A-C10A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C12 \\sim C1-C12A
 with sigma of 0.04
 C3-C12 \\sim C3A-C12A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C11-C12 \\sim C11-C12A
 with sigma of 0.04
 C11-C9 \\sim C11-C9A
 with sigma of 0.04
 C12-C5 \\sim C12A-C5A
 with sigma of 0.04
 C12-C9 \\sim C12A-C9A
 with sigma of 0.04
 C12-C7 \\sim C12A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C10-C6 \\sim C10A-C6A
 with sigma of 0.04
 C10-C8 \\sim C10A-C8A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C9-C7 \\sim C9A-C7A
 with sigma of 0.04
3. Restrained planarity
 C1A, O1A, N5, C1B, C1C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim O1A \\sim N5 \\sim C1B \\sim C1C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1A \\sim O1A \\sim N5 \\sim C1B \\sim C1C \\sim C40 \\sim N5A \\sim C1D \\sim
C1E \\sim O1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C52 \\sim C44 \\sim C54 \\sim C45 \\sim C51 \\sim C48 \\sim C50 \\sim C46 \\sim
C42 \\sim C41 \\sim C46A \\sim C45A \\sim C44A \\sim C54A \\sim C52A \\sim C51A
\\sim C50A \\sim C42A \\sim C48A \\sim C41A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2 \\sim C3 \\sim C12 \\sim C4 \\sim C10 \\sim C5 \\sim C6 \\sim C9 \\sim C7
\\sim C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
N1 \\sim O2 \\sim C2 \\sim C1 \\sim C3 \\sim C11 \\sim C12 \\sim C4 \\sim C10
\\sim C5 \\sim C6 \\sim C9 \\sim C7 \\sim C8 \\sim C2A \\sim C3A \\sim C4A
\\sim C5A \\sim C6A \\sim C12A \\sim C10A \\sim C9A \\sim C8A \\sim C7A \\sim
O1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N5A) \\sim Ueq,
Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C1C) = Uanis(C1D)
Uanis(C40) = Uanis(C1B)
Uanis(O1B) = Uanis(O1A)
5. Rigid body (RIGU) restrains
 C1A, O1A, N5, C1B, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, O1A, N5, C1B, C1C, C40, N5A, C1D, C1E, O1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C52, C44, C54, C45, C51, C48, C50, C46, C42, C41, C46A, C45A, C44A, C54A,
  C52A, C51A, C50A, C42A, C48A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C12, C4, C10, C5, C6, C9, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C11, C12, C4, C10, C5, C6, C9, C7, C8, C2A, C3A, C4A, C5A, C6A, C12A,
 C10A, C9A, C8A, C7A, O2, C1, O1, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(N5A)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=
 Sof(H1DC)=Sof(C1E)=Sof(H1E)=Sof(O1B)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(O1A)=Sof(N5)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(1)
 Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(C54A)=Sof(C52A)=
 Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(H50A)=Sof(C42A)=Sof(H42A)=Sof(C48A)=
 Sof(C41A)=Sof(H41A)=1-FVAR(2)
 Sof(C52)=Sof(C44)=Sof(C54)=Sof(C45)=Sof(H45)=Sof(C51)=Sof(H51)=Sof(C48)=
 Sof(C50)=Sof(H50)=Sof(C46)=Sof(H46)=Sof(C42)=Sof(H42)=Sof(C41)=Sof(H41)=FVAR(2)
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(C12A)=Sof(C10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(H7A)=1-
 FVAR(3)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C12)=Sof(C4)=Sof(H4)=Sof(C10)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(C9)=Sof(H9)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=FVAR(3)
7.a Me refined with riding coordinates:
 C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C40(H40A,H40B,H40C), C1D(H1DA,H1DB,
 H1DC)
7.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C60(H60), C58(H58), C17(H17), C20(H20), C36(H36), C34(H34),
 C14(H14), C01K(H01K), C3(H3), C23(H23), C24(H24), C29(H29), C25(H25), C4(H4),
 C27(H27), C024(H024), C28(H28), C5(H5), C45(H45), C51(H51), C9(H9), C7(H7),
 C50(H50), C8(H8), C46(H46), C1A(H1A), C1E(H1E), C42(H42), C41(H41), C46A(H46A),
  C45A(H45A), C51A(H51A), C50A(H50A), C42A(H42A), C41A(H41A), C3A(H3A),
 C4A(H4A), C5A(H5A), C9A(H9A), C8A(H8A), C7A(H7A)
7.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 26 electrons were 
found in a volume of 122\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 0.3[C3H7NO] per formula unit 
which account for 24 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              1221
_shelx_hkl_checksum              14622
_shelx_fab_checksum              63766
_olex2_submission_special_instructions 'No special instructions were received'