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_7248056
_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         'C31 H30 Mn2 N2 O15, 2(C4 H9 N O)'
_chemical_formula_sum            'C39 H48 Mn2 N4 O17'
_chemical_formula_weight         954.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-24
_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                 100.610(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.081(4)
_cell_length_b                   19.265(5)
_cell_length_c                   16.785(5)
_cell_measurement_reflns_used    2884
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.102
_cell_measurement_theta_min      2.449
_cell_volume                     4475(2)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.774
_diffrn_reflns_theta_min         1.471
_diffrn_source_current           30.0
_diffrn_source_power             1.44
_diffrn_source_voltage           48.0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         10131
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0858P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5183
_reflns_number_total             10131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01285a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7248053--7248056.cif.'
_cod_database_code               7248056
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.822
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N3-C32
 1.25 with sigma of 0.01
 C33-C34
 2.81 with sigma of 0.01
 N3-C35 = N3-C34
 1.54 with sigma of 0.01
 O15-C35
 2.65 with sigma of 0.01
 C34-C32 \\sim C32-C35
 with sigma of 0.01
 H33B-H34A \\sim H33A-H34A
 with sigma of 0.01
3. Restrained planarity
 O15, N3, C32, C33, C34, C35
 with sigma of 0.01
4. Rigid bond restraints
 O15, C32, N3, C35, C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O15 \\sim C32 \\sim C33 \\sim N3 \\sim C35 \\sim C34: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
6.a Rotating group:
 O17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C17(H17), C20(H20),
 C21(H21)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C)
6.d Idealised tetrahedral OH refined as rotating group:
 O11(H11)
;
_shelx_res_checksum              79687
_olex2_submission_special_instructions 'No special instructions were received'