Cu- and Zn-based 1D MOFs as hosts to encapsulate Eu(iii) for tuning white light emission
Chaudhary, Palak; Thakur, Sahil; Singh, Raghubir; Kaur, Varinder; CrystEngComm 27 (2025) 5819–5829; doi:10.1039/D5CE00448A

data_7250670
_publ_section_title
;
 Cu- and Zn-based 1D MOFs as hosts to encapsulate Eu(iii) for tuning white
 light emission
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5819
_journal_page_last               5829
_journal_paper_doi               10.1039/D5CE00448A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C15 H18 N5 O5 Zn, C15 H15 N6 O7 Zn, N O3'
_chemical_formula_sum            'C30 H33 N12 O15 Zn2'
_chemical_formula_weight         932.42
_chemical_name_systematic        '1D Zn-Mof'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.16 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.549(2)
_cell_angle_beta                 101.064(2)
_cell_angle_gamma                109.809(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7937(7)
_cell_length_b                   14.0371(9)
_cell_length_c                   15.0676(9)
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.24
_cell_volume                     1883.1(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32125
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_min         2.242
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.8325.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.519
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1032P)^2^+3.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8005
_reflns_number_total             9420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00448a2.cif
_cod_data_source_block           pa1_0m
_cod_depositor_comments
'Adding full bibliography for 7250670--7250671.cif.'
_cod_database_code               7250670
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Zn2-H12A \\sim Zn2-H12B
 with sigma of 0.02
3.a Free rotating group:
 O12(H12A,H12B)
3.b Ternary CH refined with riding coordinates:
 C23(H23), C8(H8)
3.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C7(H7A,H7B), C24(H24A,H24B)
3.d Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C21(H21), C25(H25), C10(H10), C6(H6), C4(H4), C12(H12), C29(H29),
 C1(H1), C17(H17), C16(H16), C3(H3), C2(H2A), C15(H15), C27(H27), C14(H14),
 C9(H9), C18(H18), C13(H13), C19(H19), C28(H28)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1A)
;
_shelx_res_checksum              8063
_olex2_submission_special_instructions 'No special instructions were received'