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_4515405
_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 H42 Ag N4 O2, Cl O4'
_chemical_formula_sum            'C36 H42 Ag Cl N4 O6'
_chemical_formula_weight         770.05
_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             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                94.137(10)
_cell_angle_beta                 98.277(10)
_cell_angle_gamma                101.433(10)
_cell_formula_units_Z            1
_cell_length_a                   7.787(6)
_cell_length_b                   8.852(7)
_cell_length_c                   13.610(11)
_cell_measurement_reflns_used    2395
_cell_measurement_temperature    120
_cell_measurement_theta_max      19.703
_cell_measurement_theta_min      2.360
_cell_volume                     905.0(12)
_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      120.01
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0994
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8458
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        19.396
_diffrn_reflns_theta_max         19.396
_diffrn_reflns_theta_min         1.520
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1267 before and 0.0881 after correction. The Ratio of minimum to maximum transmission is 0.6876. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.624
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1880P)^2^+10.3810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3313
_refine_ls_wR_factor_ref         0.3507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1273
_reflns_number_total             1530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b09872_si_005.cif
_cod_data_source_block           CC3
_cod_original_cell_volume        905.1(12)
_cod_database_code               4515405
_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. Restrained distances
 C16-C15
 1.52 with sigma of 0.02
3. Rigid bond restraints
 C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: Cl2(0.5) O3(0.5) O2(0.5) O4(0.5) O5(0.5)
5.a Free rotating group:
 Cl2(O3,O2,O4)
5.b Ternary CH refined with riding coordinates:
 C7(H7)
5.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C13(H13), C10(H10), C14(H14), C11(H11), C3(H3), C4(H4), C5(H5)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              59268
_shelx_hkl_checksum              74521
_olex2_submission_special_instructions 'No special instructions were received'