Counteranion-directed structural consequences in silver‒adenine N-oxide complexes
Prajapati, Rajneesh Kumar; Kumar, Jitendra; Verma, Sandeep; CrystEngComm 15 (2013) 9316–; doi:10.1039/c3ce41164h

data_7211052
_publ_section_title
;
 Counteranion-directed structural consequences in silver--adenine N-oxide
 complexes
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9316
_journal_paper_doi               10.1039/c3ce41164h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H22 Ag2 Cl2 N10 O13'
_chemical_formula_weight         849.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.315(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7023(17)
_cell_length_b                   9.2602(12)
_cell_length_c                   13.3792(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1398.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7677
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_correction_T_min  0.7309
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.039
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+5.2057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                4663
_reflns_number_total             4884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41164h.txt
_cod_data_source_block           Complex-5
_cod_database_code               7211052