Multifunctional Behavior of Molecules Comprising Stacked Cytosine-AgI-Cytosine Base Pairs; Towards Conducting and Photoluminescence Silver-DNA Nanowires
Linares, Fátima; Garcia-Fernandez, Emilio; López-Garzón, F Javier; Domingo-Garcia, Maria; Orte, Angel; Rodríguez Diéguez, Antonio; Galindo Cuesta, Miguel Angel; Chemical Science  (2019) –; doi:10.1039/C8SC04036B

data_1550203
_publ_section_title
;
 Multifunctional Behavior of Molecules Comprising Stacked
 Cytosine-AgI-Cytosine Base Pairs; Towards Conducting and
 Photoluminescence Silver-DNA Nanowires
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04036B
_journal_year                    2019
_chemical_formula_moiety         'C80 H112 Ag8 N48 O16, 6(B F4)'
_chemical_formula_sum            'C80 H112 Ag8 B8 F32 N48 O16'
_chemical_formula_weight         3559.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-07 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7990(11)
_cell_length_b                   22.6096(15)
_cell_length_c                   26.0615(17)
_cell_measurement_reflns_used    12903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.89
_cell_measurement_theta_min      2.38
_cell_volume                     12844.8(14)
_computing_cell_refinement       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'Phi and Omega Scans'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68619
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        18.929
_diffrn_reflns_theta_max         18.929
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 3434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         10151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+42.9848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8628
_reflns_number_total             10151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04036b2.cif
_cod_data_source_block           Compound2
_cod_database_code               1550203
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E), C2F(H2F), C2G(H2G),
 C2H(H2H), C2I(H2I), C2J(H2J), C2K(H2K), C2L(H2L), C2M(H2M), C2N(H2N), C2O(H2O),
  C2P(H2P), C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C3E(H3E), C3F(H3F),
 C3G(H3G), C3H(H3H), C3I(H3I), C3J(H3J), C3K(H3K), C3L(H3L), C3M(H3M), C3N(H3N),
  C3O(H3O), C3P(H3P)
2.b X=CH2 refined with riding coordinates:
 N3A(H3AA,H3AB), N3B(H3BA,H3BB), N3C(H3CA,H3CB), N3D(H3DA,H3DB), N3E(H3EA,
 H3EB), N3F(H3FA,H3FB), N3G(H3GA,H3GB), N3H(H3HA,H3HB), N3I(H3IA,H3IB),
 N3J(H3JA,H3JB), N3K(H3KA,H3KB), N3L(H3LA,H3LB), N3M(H3MA,H3MB), N3N(H3NA,H3NB),
  N3O(H3OA,H3OB), N3P(H3PA,H3PB)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,
 H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC),
 C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C1N(H1NA,H1NB,H1NC), C1O(H1OA,H1OB,
 H1OC), C1P(H1PA,H1PB,H1PC)
;
_shelx_res_checksum              86693
_shelx_fab_checksum              995
_olex2_submission_special_instructions 'No special instructions were received'