Coordination-Controlled One-Dimensional Molecular Chains in Hexapodal Adenine-Silver Ultrathin Films.
Saravanan, R. Kamal; Saha, Prithwidip; Venkatesh, Viruthakasi; Gopakumar, Thiruvancheril G.; Verma, Sandeep; Inorganic chemistry 56 (2017) 3976–3982; doi:10.1021/acs.inorgchem.6b03090

data_4345612
_publ_section_title
;
 Coordination-Controlled One-Dimensional Molecular Chains in Hexapodal
 Adenine-Silver Ultrathin Films.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3976
_journal_page_last               3982
_journal_paper_doi               10.1021/acs.inorgchem.6b03090
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C30 H39 Ag3 N15 O2 S3, 6(Cl O4), 5(H2 O)'
_chemical_formula_sum            'C30 H49 Ag3 Cl6 N15 O31 S3'
_chemical_formula_weight         1748.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.6690(10)
_cell_angle_beta                 78.6760(10)
_cell_angle_gamma                75.1120(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4421(11)
_cell_length_b                   12.7907(11)
_cell_length_c                   19.5358(17)
_cell_measurement_reflns_used    10141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.1
_cell_volume                     2892.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24326
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         7.187
_refine_diff_density_min         -5.367
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         10141
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+61.0195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                9772
_reflns_number_total             10141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03090_si_002.cif
_cod_data_source_block           complex
_cod_database_code               4345612