Rationally Developed Metallogelators Derived from Pyridyl Derivatives of NSAIDs Displaying Anti-Inflammatory and Anticancer Activities.
Sarkar, Koushik; Khasimbi, Shaik; Mandal, Souvik; Dastidar, Parthasarathi; ACS applied materials & interfaces 10 (2018) 30649–30661; doi:10.1021/acsami.8b09872

data_4515401
_publ_section_title
;
 Rationally Developed Metallogelators Derived from Pyridyl Derivatives of
 NSAIDs Displaying Anti-Inflammatory and Anticancer Activities.
;
_journal_issue                   36
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              30649
_journal_page_last               30661
_journal_paper_doi               10.1021/acsami.8b09872
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C36 H43.1 Ag N4 O2, B F4'
_chemical_formula_sum            'C36 H43.09 Ag B F4 N4 O2'
_chemical_formula_weight         758.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                94.04(2)
_cell_angle_beta                 98.79(3)
_cell_angle_gamma                101.71(2)
_cell_formula_units_Z            1
_cell_length_a                   7.837(14)
_cell_length_b                   8.864(16)
_cell_length_c                   13.74(2)
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    168.4
_cell_measurement_theta_max      20.102
_cell_measurement_theta_min      2.360
_cell_volume                     919(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      168.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0673
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.508
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0985 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.8476. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             391
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.894
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1463P)^2^+2.4057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2391
_reflns_number_total             3140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b09872_si_004.cif
_cod_data_source_block           ks180217_0m_a
_cod_original_cell_volume        918(3)
_cod_database_code               4515401
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C15A)=Sof(H15A)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18B)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=FVAR(1)
 Fixed Sof: B1(0.5) F1(0.5) F3(0.5) F4(0.5) F2(0.5)
3.a Free rotating group:
 B1(F1,F3,F4,F2)
3.b Ternary CH refined with riding coordinates:
 C7(H7), C16B(H16B), C16A(H16A)
3.c Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15C)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C14(H14), C3(H3), C11(H11), C10(H10), C1(H1), C13(H13),
 C2(H2A), C15B(H15B)
3.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17B(H17A,H17B,H17C), C18B(H18A,H18B,H18C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F)
;
_shelx_res_checksum              65207
_shelx_hkl_checksum              22094
_olex2_submission_special_instructions 'No special instructions were received'