Silver cluster-assembled materials for label-free DNA detection.
Das, Saikat; Sekine, Taishu; Mabuchi, Haruna; Hossain, Sakiat; Das, Subhabrata; Aoki, Shun; Takahashi, Shuntaro; Negishi, Yuichi; Chemical communications (Cambridge, England) 59 (2023) 4000–4003; doi:10.1039/d2cc06933d

data_7131336
_publ_section_title
;
 Silver cluster-assembled materials for label-free DNA detection.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4000
_journal_page_last               4003
_journal_paper_doi               10.1039/d2cc06933d
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C72 H106 Ag14 F12 N4 O8 S10'
_chemical_formula_sum            'C72 H106 Ag14 F12 N4 O8 S10'
_chemical_formula_weight         3214.38
_chemical_name_systematic        'Cluster 1'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.5260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2587(6)
_cell_length_b                   14.7272(4)
_cell_length_c                   30.0370(8)
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.28
_cell_volume                     10043.8(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            84924
_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         25.390
_diffrn_reflns_theta_min         2.278
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.7005.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_description       block
_exptl_crystal_F_000             6224
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0029P)^2^+36.1936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8709
_reflns_number_total             9234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06933d2.cif
_cod_data_source_block           cluster1
_cod_depositor_comments
'Adding full bibliography for 7131336--7131337.cif.'
_cod_database_code               7131336
_shelx_shelxl_version_number     2018/3
_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
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C12(H12), C34(H34), C9(H9), C11(H11), C25(H25), C7(H7)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C13(H13A,
 H13B,H13C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C),
 C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C)
;
_shelx_res_checksum              24280
_shelx_hkl_checksum              35698
_olex2_submission_special_instructions 'No special instructions were received'