#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011483.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011483
loop_
_publ_author_name
'Sloufova, Ivana'
'Slouf, Miroslav'
_publ_section_title
;
 Bis(acridine-N)(nitrato-O,O')silver(I)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1312
_journal_page_last               1313
_journal_paper_doi               10.1107/S0108270100011392
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ag (N O3) (C13 H9 N)2]'
_chemical_formula_moiety         'C26 H18 Ag N3 O3'
_chemical_formula_sum            'C26 H18 Ag N3 O3'
_chemical_formula_weight         528.30
_chemical_name_common
;
Bis(acridine)(nitrato)silver
;
_chemical_name_systematic
;
Bis(acridine)(nitrato-O,O')silver(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                108.190(10)
_cell_angle_beta                 91.93(2)
_cell_angle_gamma                94.23(2)
_cell_formula_units_Z            2
_cell_length_a                   9.128(3)
_cell_length_b                   10.096(2)
_cell_length_c                   11.763(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1025.2(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'JANA2000 (Petricek & Dusek, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       background-peak-background
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0112
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  .797
_exptl_absorpt_correction_T_min  .793
_exptl_absorpt_correction_type   spherical
_exptl_absorpt_process_details   '(JANA2000; Petricek & Dusek, 2000)'
_exptl_crystal_colour            'translucent intense brown'
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism with strongly rounded edges'
_exptl_crystal_F_000             532
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .583
_refine_diff_density_min         -.717
_refine_ls_extinction_coef       .0035(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          .021
_refine_ls_R_factor_gt           .020
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0269P)²+0.7513P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .056
_reflns_number_gt                3466
_reflns_number_total             3593
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            av1049.cif
_cod_data_source_block           I
_cod_database_code               2011483
_cod_database_fobs_code          2011483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ag .102005(16) -.059315(15) .763808(14) .02333(8) Uani d . 1 . . Ag
N1D .01666(18) -.27270(18) .88422(16) .0226(4) Uani d . 1 . . N
O2D .0280(2) -.31216(18) .77284(15) .0366(4) Uani d . 1 . . O
O3D .02457(19) -.14307(16) .93871(15) .0325(4) Uani d . 1 . . O
O4D -.0019(2) -.35780(18) .93934(16) .0376(4) Uani d . 1 . . O
N1A .34197(18) -.02535(18) .81562(15) .0185(3) Uani d . 1 . . N
C2A .4336(2) -.1265(2) .76894(18) .0192(4) Uani d . 1 . . C
C3A .3745(2) -.2575(2) .68879(19) .0239(4) Uani d . 1 . . C
H3A .277(3) -.2732(5) .6707(6) .027(6) Uiso calc R 1 . . H
C4A .4644(3) -.3602(2) .6388(2) .0275(5) Uani d . 1 . . C
H4A .4218(13) -.450(3) .5833(17) .039(7) Uiso calc R 1 . . H
C5A .6181(3) -.3380(2) .6662(2) .0275(5) Uani d . 1 . . C
H5A .6794(18) -.409(2) .6294(11) .033(7) Uiso calc R 1 . . H
C6A .6780(2) -.2157(2) .7449(2) .0247(5) Uani d . 1 . . C
H6A .779(3) -.2033(4) .7639(6) .031(7) Uiso calc R 1 . . H
C7A .5885(2) -.1055(2) .79918(18) .0205(4) Uani d . 1 . . C
C8A .6455(2) .0222(2) .88053(19) .0220(4) Uani d . 1 . . C
H8A .746(3) .0371(5) .9035(7) .023(6) Uiso calc R 1 . . H
C9A .5535(2) .1274(2) .92762(18) .0207(4) Uani d . 1 . . C
C10A .6057(2) .2616(2) 1.0090(2) .0255(5) Uani d . 1 . . C
H10A .707(3) .2813(6) 1.0331(7) .027(6) Uiso calc R 1 . . H
C11A .5116(3) .3610(2) 1.0521(2) .0270(5) Uani d . 1 . . C
H11A .5483(11) .451(3) 1.1055(16) .032(7) Uiso calc R 1 . . H
C12A .3594(3) .3322(2) 1.01846(19) .0258(5) Uani d . 1 . . C
H12A .294(2) .403(2) 1.0496(10) .037(7) Uiso calc R 1 . . H
C13A .3045(2) .2052(2) .94223(18) .0228(4) Uani d . 1 . . C
H13A .205(3) .1880(5) .9224(6) .023(6) Uiso calc R 1 . . H
C14A .3998(2) .0990(2) .89289(17) .0187(4) Uani d . 1 . . C
N1B -.07387(18) -.03849(18) .63764(15) .0189(3) Uani d . 1 . . N
C2B -.1451(2) .0799(2) .66188(18) .0191(4) Uani d . 1 . . C
C3B -.1034(2) .1925(2) .76843(19) .0224(4) Uani d . 1 . . C
H3B -.028(2) .1838(3) .8206(15) .023(6) Uiso calc R 1 . . H
C4B -.1717(2) .3129(2) .7951(2) .0262(5) Uani d . 1 . . C
H4B -.1422(10) .385(2) .863(2) .033(7) Uiso calc R 1 . . H
C5B -.2885(3) .3271(2) .7183(2) .0294(5) Uani d . 1 . . C
H5B -.3372(15) .412(3) .7389(7) .038(7) Uiso calc R 1 . . H
C6B -.3322(2) .2221(2) .6163(2) .0271(5) Uani d . 1 . . C
H6B -.410(2) .2331(4) .5660(15) .028(6) Uiso calc R 1 . . H
C7B -.2615(2) .0946(2) .58363(18) .0215(4) Uani d . 1 . . C
C8B -.3010(2) -.0157(2) .47952(19) .0236(4) Uani d . 1 . . C
H8B -.375(2) -.0082(3) .4285(15) .023(6) Uiso calc R 1 . . H
C9B -.2288(2) -.1376(2) .45232(18) .0211(4) Uani d . 1 . . C
C10B -.2632(2) -.2535(2) .3462(2) .0271(5) Uani d . 1 . . C
H10B -.337(2) -.2498(3) .2926(17) .034(7) Uiso calc R 1 . . H
C11B -.1881(3) -.3694(2) .3232(2) .0299(5) Uani d . 1 . . C
H11B -.2107(7) -.443(2) .253(2) .032(7) Uiso calc R 1 . . H
C12B -.0756(3) -.3776(2) .4058(2) .0281(5) Uani d . 1 . . C
H12B -.0245(16) -.459(3) .3894(6) .039(7) Uiso calc R 1 . . H
C13B -.0396(2) -.2695(2) .5089(2) .0239(4) Uani d . 1 . . C
H13B .033(2) -.2769(3) .5616(16) .025(6) Uiso calc R 1 . . H
C14B -.1142(2) -.1452(2) .53526(18) .0192(4) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 '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_publ_flag
N1B Ag N1A 145.84(6) y
N1B Ag O3D 117.72(6) y
N1A Ag O3D 96.31(6) y
N1B Ag O2D 101.09(6) y
N1A Ag O2D 103.64(6) y
O4D N1D O2D 121.27(18) ?
O4D N1D O3D 120.60(18) ?
O2D N1D O3D 118.13(18) ?
N1D O3D Ag 97.62(12) ?
C14A N1A C2A 118.77(17) ?
C14A N1A Ag 120.03(13) ?
C2A N1A Ag 121.17(14) ?
N1A C2A C3A 119.40(19) ?
N1A C2A C7A 121.99(19) ?
C3A C2A C7A 118.60(19) ?
C4A C3A C2A 120.7(2) ?
C4A C3A H3A 119.7 ?
C2A C3A H3A 119.7 ?
C3A C4A C5A 120.7(2) ?
C3A C4A H4A 119.7 ?
C5A C4A H4A 119.7 ?
C6A C5A C4A 120.3(2) ?
C6A C5A H5A 119.8 ?
C4A C5A H5A 119.8 ?
C5A C6A C7A 120.9(2) ?
C5A C6A H6A 119.5 ?
C7A C6A H6A 119.5 ?
C8A C7A C6A 122.9(2) ?
C8A C7A C2A 118.38(19) ?
C6A C7A C2A 118.8(2) ?
C9A C8A C7A 120.3(2) ?
C9A C8A H8A 119.9 ?
C7A C8A H8A 119.9 ?
C8A C9A C10A 123.0(2) ?
C8A C9A C14A 118.15(19) ?
C10A C9A C14A 118.87(19) ?
C11A C10A C9A 120.8(2) ?
C11A C10A H10A 119.6 ?
C9A C10A H10A 119.6 ?
C10A C11A C12A 120.2(2) ?
C10A C11A H11A 119.9 ?
C12A C11A H11A 119.9 ?
C13A C12A C11A 121.0(2) ?
C13A C12A H12A 119.5 ?
C11A C12A H12A 119.5 ?
C12A C13A C14A 120.6(2) ?
C12A C13A H13A 119.7 ?
C14A C13A H13A 119.7 ?
N1A C14A C13A 119.07(18) ?
N1A C14A C9A 122.40(18) ?
C13A C14A C9A 118.53(19) ?
C2B N1B C14B 118.76(18) ?
C2B N1B Ag 120.79(14) ?
C14B N1B Ag 120.44(13) ?
N1B C2B C3B 119.26(19) ?
N1B C2B C7B 121.91(19) ?
C3B C2B C7B 118.83(19) ?
C4B C3B C2B 120.8(2) ?
C4B C3B H3B 119.6 ?
C2B C3B H3B 119.6 ?
C3B C4B C5B 120.5(2) ?
C3B C4B H4B 119.8 ?
C5B C4B H4B 119.8 ?
C6B C5B C4B 120.6(2) ?
C6B C5B H5B 119.7 ?
C4B C5B H5B 119.7 ?
C5B C6B C7B 120.8(2) ?
C5B C6B H6B 119.6 ?
C7B C6B H6B 119.6 ?
C8B C7B C2B 118.41(19) ?
C8B C7B C6B 123.1(2) ?
C2B C7B C6B 118.5(2) ?
C7B C8B C9B 120.7(2) ?
C7B C8B H8B 119.6 ?
C9B C8B H8B 119.6 ?
C8B C9B C10B 123.3(2) ?
C8B C9B C14B 117.79(19) ?
C10B C9B C14B 118.94(19) ?
C11B C10B C9B 120.9(2) ?
C11B C10B H10B 119.5 ?
C9B C10B H10B 119.5 ?
C10B C11B C12B 120.2(2) ?
C10B C11B H11B 119.9 ?
C12B C11B H11B 119.9 ?
C13B C12B C11B 120.9(2) ?
C13B C12B H12B 119.5 ?
C11B C12B H12B 119.5 ?
C12B C13B C14B 120.6(2) ?
C12B C13B H13B 119.7 ?
C14B C13B H13B 119.7 ?
N1B C14B C13B 119.10(19) ?
N1B C14B C9B 122.42(19) ?
C13B C14B C9B 118.48(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag N1B . 2.216(2) y
Ag N1A . 2.226(2) y
Ag O2D . 2.627(2) y
Ag O3D . 2.558(2) y
N1D O4D . 1.233(2) ?
N1D O2D . 1.255(2) ?
N1D O3D . 1.260(2) ?
N1A C14A . 1.356(3) ?
N1A C2A . 1.360(3) ?
C2A C3A . 1.418(3) ?
C2A C7A . 1.430(3) ?
C3A C4A . 1.368(3) ?
C3A H3A . .8977 ?
C4A C5A . 1.415(3) ?
C4A H4A . .9810 ?
C5A C6A . 1.354(3) ?
C5A H5A . .9475 ?
C6A C7A . 1.428(3) ?
C6A H6A . .9300 ?
C7A C8A . 1.395(3) ?
C8A C9A . 1.392(3) ?
C8A H8A . .9344 ?
C9A C10A . 1.429(3) ?
C9A C14A . 1.430(3) ?
C10A C11A . 1.356(3) ?
C10A H10A . .9462 ?
C11A C12A . 1.416(3) ?
C11A H11A . .9567 ?
C12A C13A . 1.362(3) ?
C12A H12A . .9533 ?
C13A C14A . 1.424(3) ?
C13A H13A . .9204 ?
N1B C2B . 1.359(3) ?
N1B C14B . 1.359(3) ?
C2B C3B . 1.422(3) ?
C2B C7B . 1.429(3) ?
C3B C4B . 1.360(3) ?
C3B H3B . .9320 ?
C4B C5B . 1.418(3) ?
C4B H4B . .9087 ?
C5B C6B . 1.355(3) ?
C5B H5B . .9637 ?
C6B C7B . 1.432(3) ?
C6B H6B . .9456 ?
C7B C8B . 1.389(3) ?
C8B C9B . 1.392(3) ?
C8B H8B . .9112 ?
C9B C10B . 1.427(3) ?
C9B C14B . 1.429(3) ?
C10B C11B . 1.358(3) ?
C10B H10B . .9188 ?
C11B C12B . 1.415(3) ?
C11B H11B . .9252 ?
C12B C13B . 1.365(3) ?
C12B H12B . .9467 ?
C13B C14B . 1.425(3) ?
C13B H13B . .9141 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O4D N1D O3D Ag 171.50(16)
O2D N1D O3D Ag -8.55(19)
N1B Ag O3D N1D 85.13(13)
N1A Ag O3D N1D -97.84(13)
N1B Ag N1A C14A 88.05(17)
O3D Ag N1A C14A -87.26(14)
N1B Ag N1A C2A -90.41(18)
O3D Ag N1A C2A 94.28(15)
C14A N1A C2A C3A 179.48(18)
Ag N1A C2A C3A -2.0(2)
C14A N1A C2A C7A .2(3)
Ag N1A C2A C7A 178.65(14)
N1A C2A C3A C4A 178.79(19)
C7A C2A C3A C4A -1.9(3)
C2A C3A C4A C5A .2(3)
C3A C4A C5A C6A 1.6(3)
C4A C5A C6A C7A -1.7(3)
C5A C6A C7A C8A -179.9(2)
C5A C6A C7A C2A .0(3)
N1A C2A C7A C8A 1.0(3)
C3A C2A C7A C8A -178.31(18)
N1A C2A C7A C6A -178.92(18)
C3A C2A C7A C6A 1.8(3)
C6A C7A C8A C9A 177.93(19)
C2A C7A C8A C9A -2.0(3)
C7A C8A C9A C10A -178.46(19)
C7A C8A C9A C14A 1.8(3)
C8A C9A C10A C11A 179.8(2)
C14A C9A C10A C11A -.5(3)
C9A C10A C11A C12A 1.1(3)
C10A C11A C12A C13A -.3(3)
C11A C12A C13A C14A -1.1(3)
C2A N1A C14A C13A -179.90(18)
Ag N1A C14A C13A 1.6(2)
C2A N1A C14A C9A -.4(3)
Ag N1A C14A C9A -178.88(14)
C12A C13A C14A N1A -178.86(19)
C12A C13A C14A C9A 1.6(3)
C8A C9A C14A N1A -.6(3)
C10A C9A C14A N1A 179.64(18)
C8A C9A C14A C13A 178.93(18)
C10A C9A C14A C13A -.8(3)
N1A Ag N1B C2B -90.02(17)
O3D Ag N1B C2B 84.71(15)
N1A Ag N1B C14B 91.05(17)
O3D Ag N1B C14B -94.22(15)
C14B N1B C2B C3B -179.70(17)
Ag N1B C2B C3B 1.4(2)
C14B N1B C2B C7B .6(3)
Ag N1B C2B C7B -178.30(14)
N1B C2B C3B C4B 179.58(19)
C7B C2B C3B C4B -.7(3)
C2B C3B C4B C5B 1.5(3)
C3B C4B C5B C6B -1.1(3)
C4B C5B C6B C7B .0(3)
N1B C2B C7B C8B -.6(3)
C3B C2B C7B C8B 179.70(18)
N1B C2B C7B C6B 179.27(18)
C3B C2B C7B C6B -.4(3)
C5B C6B C7B C8B -179.3(2)
C5B C6B C7B C2B .8(3)
C2B C7B C8B C9B .1(3)
C6B C7B C8B C9B -179.80(19)
C7B C8B C9B C10B -179.22(19)
C7B C8B C9B C14B .4(3)
C8B C9B C10B C11B 179.2(2)
C14B C9B C10B C11B -.4(3)
C9B C10B C11B C12B 1.0(3)
C10B C11B C12B C13B -.6(3)
C11B C12B C13B C14B -.5(3)
C2B N1B C14B C13B 179.72(18)
Ag N1B C14B C13B -1.3(2)
C2B N1B C14B C9B -.1(3)
Ag N1B C14B C9B 178.82(14)
C12B C13B C14B N1B -178.81(19)
C12B C13B C14B C9B 1.0(3)
C8B C9B C14B N1B -.4(3)
C10B C9B C14B N1B 179.23(18)
C8B C9B C14B C13B 179.77(19)
C10B C9B C14B C13B -.6(3)
