Multi-NSAIDs Based Zn(II) Coordination Complex Derived Metallogelators/Metallogels as Plausible Multi-drug Self-delivery Systems
Dastidar, Parthasarathi; Biswas, Protap; Datta, Hemanta Kumar; Chemical Communications  (2022) –; doi:10.1039/D1CC05334E

data_7129398
_publ_section_title
;
 Multi-NSAIDs Based Zn(II) Coordination Complex Derived
 Metallogelators/Metallogels as Plausible Multi-drug Self-delivery Systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05334E
_journal_year                    2022
_chemical_formula_moiety         'C62 H78 N4 O6 Zn'
_chemical_formula_sum            'C62 H78 N4 O6 Zn'
_chemical_formula_weight         1040.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-09-20
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.266(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.240(3)
_cell_length_b                   19.260(3)
_cell_length_c                   14.7633(18)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.151
_cell_measurement_theta_min      2.608
_cell_volume                     5718.8(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1391
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7070
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1414 before and 0.1062 after correction. The Ratio of minimum to maximum transmission is 0.8635. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0550P)^2^+9.6616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3066
_reflns_number_total             5247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05334e2.cif
_cod_data_source_block           diibu
_cod_original_cell_volume        5718.8(13)
_cod_database_code               7129398
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(C20B)=Sof(H20B)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16), C29(H29), C20B(H20B), C20A(H20A)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C10(H10), C4(H4), C5(H5), C13(H13), C3(H3), C14(H14),
 C24(H24), C23(H23), C27(H27), C26(H26)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C18(H18A,H18B,H18C), C21B(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
;
_olex2_submission_special_instructions 'No special instructions were received'