Facile construction of an anthracene-decorated highly luminescent coordination polymer for the selective detection of explosive nitroaromatics and the mutagenic pollutant TNP
Hossain, Ersad; Hazra, Abhijit; Datta, Sourav; Khan, Samim; Pramanik, Samit; Banerjee, Priyabrata; Mir, Mohammad Hedayetullah; Mukhopadhyay, Subrata; RSC Advances 14 (2024) 397–404; doi:10.1039/D3RA06926E

data_7247937
_publ_section_title
;
 Facile construction of an anthracene-decorated highly luminescent
 coordination polymer for the selective detection of explosive
 nitroaromatics and the mutagenic pollutant TNP
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              397
_journal_page_last               404
_journal_paper_doi               10.1039/D3RA06926E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C50 H36 N2 O5 Zn'
_chemical_formula_sum            'C50 H36 N2 O5 Zn'
_chemical_formula_weight         810.20
_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             2023-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-04 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                73.242(6)
_cell_angle_beta                 83.793(7)
_cell_angle_gamma                86.176(6)
_cell_formula_units_Z            2
_cell_length_a                   6.011(3)
_cell_length_b                   15.789(8)
_cell_length_c                   21.392(11)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.70
_cell_volume                     1931.3(17)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_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  0.0462
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38744
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.735
_diffrn_reflns_theta_min         0.998
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     627
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0387P)^2^+0.8614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6675
_reflns_number_total             8090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06926e2.cif
_cod_data_source_block           smeh3_0m_a_sx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1931.1(17)
_cod_database_code               7247937
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 C1AA, C3AA, C0AA, C4AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, Zn1, O3, O1, N1, N2, O2, C26, Zn0A, O7, C2AA, O0AA, O3AA, C1AA, O1AA, C34,
  C30, C22, O2AA, C1, C5, C23, C4, C33, C31, C27, C5AA, C3AA, O4, C6AA, C24, C2,
  C3, C32, C28, C7AA, C0AA, C35, C25, C6, C4AA, C29, C36, C7, C37, C8, C50, C38,
  C21, C9, C45, C49, C43, C39, C16, C20, C14, C10, C44, C46, C48, C42, C40, C15,
  C17, C19, C13, C11, C47, C41, C18, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O0AA)=Sof(O2AA)=Sof(C3AA)=Sof(C1AA)=Sof(C4AA)=Sof(C0AA)=Sof(O7)=Sof(C2AA)=
 Sof(O3AA)=Sof(C5AA)=Sof(C6AA)=Sof(C7AA)=1-FVAR(1)
 Sof(O1)=Sof(O3)=Sof(O2)=Sof(O4)=Sof(C27)=Sof(C23)=Sof(C28)=Sof(C24)=Sof(C25)=
 Sof(C22)=Sof(C29)=Sof(C26)=FVAR(1)
 Fixed Sof: O5(0.86) H5B(0.86) H28(0.85) H24(0.85) H25(0.85) H29(0.85)
 Zn1(0.7) Zn0A(0.3) H4AA(0.15) H0AA(0.15) O1AA(0.14) H1AA(0.14) H1AB(0.14)
 H6AA(0.15) H7AA(0.15) H5A(0.86)
4.a Rotating group:
 O5(H5B), O1AA(H1AA,H1AB)
4.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C24(H24), C25(H25), C15(H15), C29(H29), C44(H44), C1(H1), C34(H34),
 C6(H6), C36(H36), C17(H17), C5(H5), C42(H42), C30(H30), C2(H2), C35(H35),
 C7(H7), C33(H33), C13(H13), C4(H4), C31(H31), C19(H19), C46(H46), C40(H40),
 C20(H20), C18(H18), C39(H39), C41(H41), C12(H12), C10(H10), C11(H11), C47(H47),
  C49(H49), C48(H48), C4AA(H4AA), C0AA(H0AA), C6AA(H6AA), C7AA(H7AA)
;
_shelx_res_checksum              51727
_shelx_hkl_checksum              53863
_olex2_submission_special_instructions 'No special instructions were received'