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_7129399
_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         'C66 H68 F2 N4 O6 Zn'
_chemical_formula_sum            'C66 H68 F2 N4 O6 Zn'
_chemical_formula_weight         1116.61
_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             2021-03-25
_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                 115.536(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.685(2)
_cell_length_b                   15.1086(12)
_cell_length_c                   16.9734(13)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.34
_cell_volume                     5711.9(8)
_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      120.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5284
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.464
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_min         1.629
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_correction_T_min  0.528941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 65461 reflections, Rint = 0.1121
 (16315 with I > 3sig(I), Rint = 0.0531)
;
_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    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+36.7247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3263
_reflns_number_total             5284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05334e2.cif
_cod_data_source_block           diflb
_cod_original_cell_volume        5712.0(8)
_cod_database_code               7129399
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.579(3)
 0.421(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C8B-C7
 1.6 with sigma of 0.02
 C26A-C22B
 2.2 with sigma of 0.02
 C17A-C16
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C18A) = Uanis(C17B)
Uanis(C11) = Uanis(C13)
Uanis(C8A) = Uanis(C8B)
Uanis(C16) = Uanis(C17A)
Uanis(C32A) = Uanis(C20B)
Uanis(C26A) = Uanis(C22B)
Uanis(C20B) = Uanis(C21B)
Uanis(C15) = Uanis(C12)
Uanis(C32B) = Uanis(C32A)
5. Others
 Sof(H23A)=Sof(C32B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C26A)=Sof(H26A)=
 Sof(C21B)=Sof(F2A)=Sof(C20B)=Sof(H20B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(H25A)=Sof(F1A)=Sof(C3AA)=Sof(H3AA)=Sof(C20A)=Sof(H20A)=Sof(C24B)=
 Sof(C23B)=Sof(H23B)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(1)
 Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(H15A)=Sof(H15B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=1-FVAR(2)
 Sof(H7A)=Sof(H15C)=Sof(H15D)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C7(H7B), C7(H7A), C20A(H20A), C17B(H17B), C20B(H20B), C17A(H17A)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C25A(H25A), C31(H31), C4(H4), C27(H27), C14(H14), C28(H28),
 C29(H29), C5(H5), C10(H10), C30(H30), C23A(H23A), C13(H13), C3AA(H3AA),
 C11(H11), C23B(H23B), C26A(H26A), C22B(H22B)
6.d Idealised Me refined as rotating group:
 C32B(H32A,H32B,H32C), C8B(H8BA,H8BB,H8BC), C18B(H18A,H18B,H18C), C32A(H32D,
 H32E,H32F), C18A(H18D,H18E,H18F), C16(H16A,H16B,H16C), C16(H16D,H16E,H16F),
 C8A(H8AA,H8AB,H8AC)
;
_shelx_res_checksum              92628
_olex2_submission_special_instructions 'No special instructions were received'