I3− entrapped cationic Zn(ii) coordination polymer: selective detection and dose-dependent photocatalytic degradation of roxithromycin
Sharma, Preeti; Ahmad, Musheer; Haq, Nazrul; Siddiqui, Kafeel Ahmad; CrystEngComm 26 (2024) 6472–6485; doi:10.1039/D4CE01006J

data_7249502
_publ_section_title
;
 I3&#x2212; entrapped cationic Zn(ii) coordination polymer: selective
 detection and dose-dependent photocatalytic degradation of roxithromycin
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6472
_journal_page_last               6485
_journal_paper_doi               10.1039/D4CE01006J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(I3), 2(C14 H18 I N4 Zn)'
_chemical_formula_sum            'C28 H36 I8 N8 Zn2'
_chemical_formula_weight         1630.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-10-03 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                64.7140(10)
_cell_angle_beta                 83.7600(10)
_cell_angle_gamma                76.1820(10)
_cell_formula_units_Z            4
_cell_length_a                   14.0131(2)
_cell_length_b                   17.7473(3)
_cell_length_c                   20.2507(3)
_cell_measurement_reflns_used    39895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8090
_cell_measurement_theta_min      2.0220
_cell_volume                     4421.79(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9566
_diffrn_measured_fraction_theta_max 0.9566
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      8.00  53.00   0.50    4.00    --   10.55  37.00  90.00   90
  2  \w     30.00  72.00   0.50    4.00    --   10.55  77.00 150.00   84
  3  \w    -16.00  79.00   0.50    4.00    --   10.55  77.00   0.00  190
  4  \w     -2.00  62.00   0.50    4.00    --   10.55  37.00 -90.00  128
  5  \w    -16.00  79.00   0.50    4.00    --   10.55  77.00  30.00  190
  6  \w    -16.00  79.00   0.50    4.00    --   10.55  77.00-120.00  190
  7  \w    -32.00  56.00   0.50    4.00    --  -11.09  57.00 -90.00  176
  8  \w    -37.00   4.00   0.50    4.00    --  -11.09 -37.00 -90.00   82
  9  \w    -23.00  46.00   0.50    4.00    --   10.55 -99.00-180.00  138
 10  \w     12.00  61.00   0.50    4.00    --   10.55-125.00-180.00   98
 11  \w     30.00  82.00   0.50    4.00    --   10.55-159.00 -88.00  104
 12  \w     12.00  61.00   0.50    4.00    --   10.55-125.00 -60.00   98
 13  \w      7.00  57.00   0.50    4.00    --   10.55-118.00  64.00  100
 14  \w    -16.00  19.00   0.50    4.00    --   10.55  77.00 150.00   70
 15  \w    -22.00  41.00   0.50    4.00    --  -11.09  37.00 120.00  126
 16  \w    -56.00  21.00   0.50    4.00    --   10.55 -37.00  60.00  154
 17  \w    -13.00  31.00   0.50    4.00    --   10.55 -99.00 120.00   88
 18  \w    -22.00  29.00   0.50    4.00    --   10.55 -99.00  90.00  102
 19  \w    -23.00  17.00   0.50    4.00    --  -11.09 -99.00  60.00   80
 20  \w    -23.00  21.00   0.50    4.00    --  -11.09 -99.00  90.00   88
 21  \w    -21.00  13.00   0.50    4.00    --  -11.09 -99.00 150.00   68
 22  \w    -62.00  -3.00   0.50    4.00    --   10.55 -19.00  90.00  118
 23  \w    -62.00   3.00   0.50    4.00    --   10.55 -19.00   0.00  130
 24  \w    -57.00   3.00   0.50    4.00    --   10.55 -19.00 -30.00  120
 25  \w    -11.00  23.00   0.50    4.00    --  -11.09 -99.00 -90.00   68
 26  \w    -21.00  19.00   0.50    4.00    --  -11.09 -99.00 -60.00   80
 27  \w    -23.00  19.00   0.50    4.00    --  -11.09 -99.00-120.00   84
 28  \w    -56.00  21.00   0.50    4.00    --   10.55 -37.00-180.00  154
 29  \w    -62.00   5.00   0.50    4.00    --   10.55 -19.00-150.00  134
 30  \w    -59.00   4.00   0.50    4.00    --   10.55 -19.00 -60.00  126
 31  \w    -69.00  -2.00   0.50    4.00    --  -11.09 -37.00-120.00  134
 32  \w    -71.00   2.00   0.50    4.00    --  -11.09 -19.00-120.00  146
 33  \w    -77.00 -48.00   0.50    4.00    --  -11.09 -37.00 -90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0300596012
_diffrn_orient_matrix_UB_12      0.0302283000
_diffrn_orient_matrix_UB_13      0.0118630000
_diffrn_orient_matrix_UB_21      -0.0150886952
_diffrn_orient_matrix_UB_22      0.0268549000
_diffrn_orient_matrix_UB_23      -0.0365002000
_diffrn_orient_matrix_UB_31      -0.0398248065
_diffrn_orient_matrix_UB_32      -0.0203123000
_diffrn_orient_matrix_UB_33      0.0052608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143675
_diffrn_reflns_theta_full        27.4104
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.4493
_exptl_crystal_description       block
_exptl_crystal_F_000             2966.3890
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.2150
_refine_diff_density_min         -2.2307
_refine_diff_density_rms         0.2506
_refine_ls_d_res_high            0.7719
_refine_ls_d_res_low             11.5752
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    128
_refine_ls_number_parameters     830
_refine_ls_number_reflns         19256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0275
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+54.9151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              22
_reflns_limit_k_min              -20
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7636
_reflns_number_total             19256
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce01006j2.cif
_cod_data_source_block           PR31
_cod_depositor_comments          'Adding full bibliography for 7249502.cif.'
_cod_database_code               7249502
_chemical_oxdiff_formula         'C124 H128 Cu40 N20 '
_diffrn_oxdiff_digest_frames
;
01228d30950d82275e28e5d36837749c9103183429b
;
_diffrn_oxdiff_digest_hkl
;
0144354051ee09c908e9f174f690d4c494772b
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3), N11(H11a), N10(H10), N2(H2), N6(H6), N15(H15a), N7(H7), N14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C50(H50a,H50b), C48(H48a,H48b), C34(H34a,H34b), C8(H8a,H8b),
 C9(H9a,H9b), C6(H6a,H6b), C37(H37a,H37b), C21(H21a,H21b), C51(H51a,H51b),
 C23(H23a,H23b), C49(H49a,H49b), C20(H20a,H20b), C36(H36a,H36b), C35(H35a,H35b),
  C7(H7a,H7b)
2.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C55(H55), C54(H54), C53(H53), C43(H43), C44(H44), C45(H45),
 C46(H46), C14(H14a), C13(H13), C12(H12), C11(H11), C1(H1), C2(H2a), C3(H3a),
 C4(H4), C42(H42), C41(H41), C40(H40), C39(H39), C29(H29), C32(H32), C31(H31),
 C30(H30), C28(H28), C27(H27), C26(H26), C25(H25), C15(H15), C16(H16), C17(H17),
  C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.855