Four-stranded coordination helices containing silver-adenine (purine) metallaquartets.
Purohit, Chandra Shekhar; Mishra, Ashutosh Kumar; Verma, Sandeep; Inorganic chemistry 46 (2007) 8493–8495; doi:10.1021/ic701465d

data_4339572
_publ_section_title
;
 Four-stranded coordination helices containing silver-adenine (purine)
 metallaquartets.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8493
_journal_page_last               8495
_journal_paper_doi               10.1021/ic701465d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C8 H11 Ag1 N6 O3'
_chemical_formula_sum            'C8 H11 Ag N6 O3'
_chemical_formula_weight         347.10
_chemical_melting_point          440
_chemical_name_common            '9-propyl adenine silver nitrate complex'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            16
_cell_length_a                   24.946(3)
_cell_length_b                   25.149(3)
_cell_length_c                   7.6705(9)
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     4812.2(10)
_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      88(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.05
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.7855
_exptl_absorpt_correction_T_min  0.7284
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2752
_exptl_crystal_recrystallization_method 'Solvent layering'
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.595
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2877
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+277.6219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                2558
_reflns_number_total             2877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701465d-file001.cif
_cod_data_source_block           SV_4
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '440K' was changed to '440' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4812.4(10)
_cod_original_formula_sum        'C8 H11 Ag1 N6 O3'
_cod_database_code               4339572