A novel luminescent phosphor of a metal–organic framework with orange-red emission
Meng, Wei; Sun, Lin; Long, Yuhao; Wang, Qianping; Zhou, Lian; Zhang, Jun; New Journal of Chemistry 46 (2022) 933–935; doi:10.1039/D1NJ05218G

data_7061123
_publ_section_title
;
 A novel luminescent phosphor of a metal--organic framework with
 orange-red emission
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              933
_journal_page_last               935
_journal_paper_doi               10.1039/D1NJ05218G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C78.2 H71.55 Cl5.55 N4.45 O18.45 Zn4'
_chemical_formula_sum            'C78.2 H71.55 Cl5.55 N4.45 O18.45 Zn4'
_chemical_formula_weight         1827.15
_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
_audit_creation_date             2021-12-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.626(3)
_cell_angle_beta                 96.747(3)
_cell_angle_gamma                112.981(3)
_cell_formula_units_Z            2
_cell_length_a                   12.662(2)
_cell_length_b                   13.459(2)
_cell_length_c                   24.432(4)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.28
_cell_volume                     3799.3(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153.15
_diffrn_detector
'Bruker D8 Venture with photon2 CMOS detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS detector'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21198
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         1.647
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1072 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.8126. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         15215
_refine_ls_number_restraints     650
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0752P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7660
_reflns_number_total             15215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05218g2.cif
_cod_data_source_block           compound1
_cod_depositor_comments          'Adding full bibliography for 7061123.cif.'
_cod_original_formula_sum        'C78.20 H71.55 Cl5.55 N4.45 O18.45 Zn4'
_cod_database_code               7061123
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C29 = C30-C29A
 1.5 with sigma of 0.01
 C17-C16 = C16-C15 = C64-C63 = C65-C64
 1.5 with sigma of 0.01
 O5-C29 = O5-C29A = O19-C29A = O17-C29
 1.22 with sigma of 0.01
 C48-C46 = C47-C46
 1.43 with sigma of 0.01
 Zn4-O21 = Zn4-O6 = Zn3-O22 = Zn3-O18
 2 with sigma of 0.01
 Cl5-C47
 1.7 with sigma of 0.01
 C28-C26 = C27-C26
 1.43 with sigma of 0.01
 Cl1-C27
 1.7 with sigma of 0.01
 O22-O20 = O20-O21
 2.4 with sigma of 0.01
 O25-N6
 1.2 with sigma of 0.01
 O20-N5
 1.2 with sigma of 0.01
 O22-O21
 2.2 with sigma of 0.01
 Zn1-O3 = Zn1-O23 = Zn2-O14 = Zn2-O24
 2 with sigma of 0.01
 O24-O25 = O25-O23
 2.3 with sigma of 0.01
 C45-C46 = N5-O20
 1.45 with sigma of 0.01
 O6-C45 = O18-C45 = O22-N5 = O21-N5
 1.2 with sigma of 0.01
 C26-C25 = O25-N6
 1.46 with sigma of 0.01
 O14-C25 = O24-N6 = O3-C25 = O23-N6
 1.2 with sigma of 0.01
3. Restrained planarity
 O5, O17, C29, C30
 with sigma of 0.01
 O5, O19, C29A, C30
 with sigma of 0.01
 O20, O21, O22, N5
 with sigma of 0.01
 O20, O20_$5, N5, N5_$5
 with sigma of 0.01
 O23, O24, O25, N6
 with sigma of 0.01
 O6, O18, C45, C46
 with sigma of 0.01
 C45, C46, C47, C48
 with sigma of 0.01
 C25, C26, C27, C28
 with sigma of 0.01
 Cl1, C25, C26, C27, C28
 with sigma of 0.01
 O3, O14, C25, C26
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O5 \\sim O17 \\sim O19 \\sim C29 \\sim C29A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl5 \\sim O6 \\sim O18 \\sim O20 \\sim O21 \\sim O22 \\sim N5 \\sim C45 \\sim
C46 \\sim C47 \\sim C48: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl1 \\sim O3 \\sim O14 \\sim O23 \\sim O24 \\sim O25 \\sim N6 \\sim C25 \\sim
C26 \\sim C27 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A)
\\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O18) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(Cl5) \\sim Ueq,
Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(N5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(O24) \\sim Ueq,
Uanis(N6) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O5, O17, O19, C29, C29A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl5, O6, O18, O20, O21, O22, N5, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, O3, O14, O23, O24, O25, N6, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(O19)=Sof(O20)=Sof(O21)=Sof(O22)=Sof(N5)=Sof(C29A)=1-FVAR(1)
 Sof(Cl5)=Sof(O6)=Sof(O17)=Sof(O18)=Sof(C29)=Sof(C45)=Sof(C46)=Sof(C47)=
 Sof(C48)=Sof(H48)=FVAR(1)
 Sof(O23)=Sof(O24)=Sof(O25)=Sof(N6)=1-FVAR(2)
 Sof(Cl1)=Sof(O3)=Sof(O14)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28)=FVAR(2)
7.a Riding coordinates:
 C17(H17A,H17B,H17C), C65(H65A,H65B,H65C), C76(H76A,H76B,H76C), C80(H80A,H80B,
 H80C)
7.b Ternary CH refined with riding coordinates:
 O1(H1), O2(H2)
7.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C62(H62A,H62B), C63(H63A,
 H63B), C64(H64A,H64B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C32(H32),
  C35(H35), C40(H40), C43(H43), C48(H48), C49(H49), C50(H50), C52(H52),
 C53(H53), C54(H54), C55(H55), C58(H58), C61(H61), C66(H66), C67(H67), C69(H69),
  C70(H70), C71(H71), C72(H72)
;
_shelx_res_checksum              54365
_olex2_submission_special_instructions 'No special instructions were received'