Contrasting crystallographic signatures of Ag(i)- and Cu(ii)-N6,N6′- bisadenine complexes: extended vs. foldback geometries
Mishra, Ashutosh Kumar; Purohit, Chandra Shekhar; Verma, Sandeep; CrystEngComm 10 (2008) 1296–; doi:10.1039/b811205n

data_7202377
_publ_section_title
;
 Contrasting crystallographic signatures of Ag(i)- and
 Cu(ii)-N6,N6&#x2032;- bisadenine complexes: extended vs. foldback
 geometries
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1296
_journal_paper_doi               10.1039/b811205n
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C19 H32 N11 O6 Ag1'
_chemical_formula_sum            'C19 H26 Ag N11 O6'
_chemical_formula_weight         612.38
_chemical_name_common            'Bisadenine silver complex'
_chemical_name_systematic
;
?
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7535(14)
_cell_length_b                   13.673(2)
_cell_length_c                   43.743(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.8
_cell_volume                     5235.5(14)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega scans'
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            10898
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.8522
_exptl_absorpt_correction_T_min  0.8522
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1903
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.261
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1659P)^2^+8.7741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2372
_reflns_number_gt                1422
_reflns_number_total             1903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811205n.txt
_cod_data_source_block           Bisadenine_silver_complex
_cod_original_cell_volume        5235.4(15)
_cod_original_sg_symbol_H-M      Ibca
_cod_database_code               7202377