New 3,5-bis(3,4-dicarboxyphenoxy)benzoic acid-appended Mn(ii) coordination polymers: synthesis, characterization and antibiotic photodegradation properties
Wu, Hang; Ghosh, Mithun Kumar; Wang, Guang-Li; Wang, Jun; Muddassir, Mohd.; Ghorai, Tanmay Kumar; Kushwaha, Aparna; Srivastava, Devyani; Kumar, Abhinav; CrystEngComm 26 (2024) 1453–1463; doi:10.1039/D3CE01285A

data_7248054
_publ_section_title
;
 New 3,5-bis(3,4-dicarboxyphenoxy)benzoic acid-appended Mn(ii)
 coordination polymers: synthesis, characterization and antibiotic
 photodegradation properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1453
_journal_page_last               1463
_journal_paper_doi               10.1039/D3CE01285A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C23 H16 Mn O14'
_chemical_formula_sum            'C23 H16 Mn O14'
_chemical_formula_weight         571.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-20 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.172(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1708(8)
_cell_length_b                   6.2123(3)
_cell_length_c                   9.5258(5)
_cell_measurement_reflns_used    5176
_cell_measurement_temperature    213.00(10)
_cell_measurement_theta_max      29.5990
_cell_measurement_theta_min      3.2620
_cell_volume                     1108.97(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      213.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.825
_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      1.00  26.00   1.00   12.00    --   -4.50  48.00-171.00   25
  2  \w    -58.00 -33.00   1.00   12.00    --   -4.50 -48.00  40.00   25
  3  \w     -2.00  55.00   1.00   12.00    --    5.51  48.00-171.00   57
  4  \w    -66.00  10.00   1.00   12.00    --    5.51 -48.00  40.00   76
  5  \w    -22.00  29.00   1.00   12.00    --   -4.50 -99.00-180.00   51
  6  \w    -16.00  29.00   1.00   12.00    --   -4.50 -99.00 120.00   45
  7  \w    -23.00  12.00   1.00   12.00    --   -4.50 -99.00  30.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296261000
_diffrn_orient_matrix_UB_12      0.0285091000
_diffrn_orient_matrix_UB_13      0.0550079000
_diffrn_orient_matrix_UB_21      0.0227463000
_diffrn_orient_matrix_UB_22      -0.0617927000
_diffrn_orient_matrix_UB_23      -0.0341564000
_diffrn_orient_matrix_UB_31      0.0061079000
_diffrn_orient_matrix_UB_32      0.0916891000
_diffrn_orient_matrix_UB_33      -0.0401212000
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11811
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.250
_diffrn_reflns_theta_min         3.261
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0484P)^2^+0.6729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2234
_reflns_number_total             2732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01285a2.cif
_cod_data_source_block           wj_1
_cod_depositor_comments
'Adding full bibliography for 7248053--7248056.cif.'
_cod_database_code               7248054
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_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. Restrained distances
 O6-C15
 1.25 with sigma of 0.01
 O7-C15
 1.37 with sigma of 0.01
 O5-C9 \\sim O5-C5 \\sim O8-C13 \\sim O8-C6_$1
 with sigma of 0.01
3. Restrained planarity
 O6, C15, O7, C11
 with sigma of 0.01
 C10, C11, C12, C13, C14, C9, C15, O5, O8
 with sigma of 0.01
4. Rigid bond restraints
 O5, C9, C10, C11, C12, C13, C14, O8, C15, O7, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O5 \\sim C9 \\sim C14 \\sim C13 \\sim C12 \\sim C11 \\sim C10 \\sim O8 \\sim O7
\\sim C15 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C12) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Fixed Sof: H6(0.5) H5(0.5) O8(0.5) O5(0.5) O6(0.5) O7(0.5) H7A(0.5) C9(0.5)
 C14(0.5) H14(0.5) C13(0.5) C12(0.5) H12(0.5) C11(0.5) C10(0.5) H10(0.5)
 C15(0.5)
7.a Riding coordinates:
 O9(H9A,H9B)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4A), C5(H5), C14(H14), C12(H12), C10(H10)
7.c Fitted hexagon refined as free rotating group:
 C9(C14,C13,C12,C11,C10)
7.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7A)
;
_shelx_res_checksum              88043
_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 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.764