#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4512528
loop_
_publ_author_name
Pratibha,
'Verma, Sandeep'
_publ_section_title
;
 Imine Component Based Modified Adenine Nucleobase--Metal Frameworks
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              510
_journal_paper_doi               10.1021/cg5016498
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C7 H12 Ag N8 O7'
_chemical_formula_weight         428.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.445(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.308(3)
_cell_length_b                   6.7933(12)
_cell_length_c                   13.732(2)
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.67
_cell_volume                     1425.5(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 D8 Advance diffractometer'
_diffrn_measurement_method       θ/2θ
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11575
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et. al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needleshape
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0520
_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/[σ²(Fo²)+(0.1152P)²+0.9977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                2598
_reflns_number_total             3520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5016498_si_002.cif
_cod_data_source_block           Complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512523--4512528.cif.
;
_cod_original_cell_volume        1425.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4512528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag01 Ag 0.31831(2) 0.06678(6) 0.75867(3) 0.04025(18) Uani 1 1 d .
O1N O 0.2919(3) -0.5766(6) 0.5681(4) 0.0647(13) Uani 1 1 d .
N1A N 0.5625(3) -0.2547(5) 0.6395(3) 0.0301(8) Uani 1 1 d .
N3A N 0.4622(3) -0.2411(6) 0.4625(3) 0.0317(8) Uani 1 1 d .
O2N O 0.2027(3) -0.6963(7) 0.6385(3) 0.0603(11) Uani 1 1 d .
C5A C 0.4187(3) -0.1482(6) 0.6094(3) 0.0263(8) Uani 1 1 d .
N6A N 0.5264(3) -0.1683(6) 0.7812(3) 0.0365(9) Uani 1 1 d .
H6AA H 0.5791 -0.1954 0.8206 0.044 Uiso 1 1 calc R
H6AB H 0.4892 -0.1272 0.8081 0.044 Uiso 1 1 calc R
N12A N 0.2229(3) -0.4551(6) 0.3283(4) 0.0431(11) Uani 1 1 d .
H12A H 0.1746 -0.5308 0.3055 0.052 Uiso 1 1 calc R
H12B H 0.2463 -0.4700 0.3977 0.052 Uiso 1 1 calc R
N9A N 0.3192(3) -0.1196(6) 0.4528(3) 0.0316(8) Uani 1 1 d .
O4N O 0.1125(6) -0.8533(15) 0.3541(9) 0.195(6) Uani 1 1 d .
O3N O 0.1602(3) -0.4608(7) 0.5269(4) 0.0658(13) Uani 1 1 d .
N7A N 0.3443(3) -0.0755(5) 0.6223(3) 0.0352(9) Uani 1 1 d .
N1N N 0.2196(3) -0.5750(6) 0.5767(3) 0.0409(10) Uani 1 1 d .
O1W O 0.0169(4) -0.7872(9) 0.0990(5) 0.0824(15) Uani 1 1 d G
H1WA H 0.0648 -0.7279 0.1071 0.124 Uiso 1 1 d G
H1WB H 0.0277 -0.8987 0.1288 0.124 Uiso 1 1 d G
C2A C 0.5390(3) -0.2739(7) 0.5347(3) 0.0313(9) Uani 1 1 d .
H2A H 0.5830 -0.3158 0.5110 0.038 Uiso 1 1 calc R
C4A C 0.4039(3) -0.1766(6) 0.5045(3) 0.0272(9) Uani 1 1 d .
C6A C 0.5026(3) -0.1899(6) 0.6792(3) 0.0267(8) Uani 1 1 d .
C8A C 0.2867(3) -0.0612(7) 0.5270(4) 0.0369(11) Uani 1 1 d .
H8A H 0.2298 -0.0158 0.5121 0.044 Uiso 1 1 calc R
N2N N 0.0504(5) -0.7842(10) 0.3587(5) 0.0715(17) Uani 1 1 d .
C10A C 0.2738(4) -0.1129(8) 0.3402(4) 0.0393(11) Uani 1 1 d .
H10A H 0.3143 -0.1492 0.3056 0.047 Uiso 1 1 calc R
H10B H 0.2542 0.0206 0.3197 0.047 Uiso 1 1 calc R
O6N O 0.0297(5) -0.6272(11) 0.3056(6) 0.126(3) Uani 1 1 d .
C11A C 0.1964(3) -0.2496(8) 0.3060(4) 0.0479(14) Uani 1 1 d .
H11A H 0.1564 -0.2146 0.3414 0.058 Uiso 1 1 calc R
H11B H 0.1657 -0.2341 0.2319 0.058 Uiso 1 1 calc R
O5N O 0.0094(11) -0.839(2) 0.4054(8) 0.267(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N12A Ag01 N7A 124.62(17) 4_556 .
N12A Ag01 N1A 119.15(16) 4_556 2_656
N7A Ag01 N1A 111.30(15) . 2_656
N12A Ag01 O2N 91.33(15) 4_556 1_565
N7A Ag01 O2N 92.47(14) . 1_565
N1A Ag01 O2N 109.38(15) 2_656 1_565
C6A N1A C2A 118.9(4) . .
C6A N1A Ag01 120.2(3) . 2_646
C2A N1A Ag01 117.3(3) . 2_646
C2A N3A C4A 111.1(4) . .
N1N O2N Ag01 123.1(4) . 1_545
N7A C5A C4A 110.0(4) . .
N7A C5A C6A 132.8(4) . .
C4A C5A C6A 117.1(4) . .
C11A N12A Ag01 115.8(4) . 4
C8A N9A C4A 106.3(4) . .
C8A N9A C10A 126.6(4) . .
C4A N9A C10A 127.1(4) . .
C8A N7A C5A 104.6(4) . .
C8A N7A Ag01 120.8(3) . .
C5A N7A Ag01 133.2(3) . .
O1N N1N O3N 122.9(5) . .
O1N N1N O2N 119.7(5) . .
O3N N1N O2N 117.4(5) . .
N3A C2A N1A 128.6(5) . .
N3A C4A N9A 127.2(4) . .
N3A C4A C5A 126.7(4) . .
N9A C4A C5A 106.1(4) . .
N6A C6A N1A 118.6(4) . .
N6A C6A C5A 123.8(4) . .
N1A C6A C5A 117.6(4) . .
N7A C8A N9A 113.1(4) . .
O5N N2N O4N 127.4(13) . .
O5N N2N O6N 120.4(13) . .
O4N N2N O6N 112.2(11) . .
N9A C10A C11A 111.7(4) . .
N12A C11A C10A 111.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag01 N12A 2.225(5) 4_556
Ag01 N7A 2.274(4) .
Ag01 N1A 2.303(4) 2_656
Ag01 O2N 2.587(4) 1_565
O1N N1N 1.225(7) .
N1A C6A 1.348(6) .
N1A C2A 1.359(5) .
N1A Ag01 2.303(4) 2_646
N3A C2A 1.317(6) .
N3A C4A 1.346(6) .
O2N N1N 1.279(6) .
O2N Ag01 2.587(4) 1_545
C5A N7A 1.377(6) .
C5A C4A 1.389(6) .
C5A C6A 1.399(6) .
N6A C6A 1.326(5) .
N12A C11A 1.462(7) .
N12A Ag01 2.225(5) 4
N9A C8A 1.362(6) .
N9A C4A 1.370(6) .
N9A C10A 1.463(6) .
O4N N2N 1.138(11) .
O3N N1N 1.243(6) .
N7A C8A 1.322(6) .
N2N O5N 1.138(11) .
N2N O6N 1.269(9) .
C10A C11A 1.505(8) .
