#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:52:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202945.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_7202945
loop_
_publ_author_name
'Patra, Goutam K.'
'Goldberg, Israel'
'De, Senjuti'
'Datta, Dipankar'
_publ_section_title
;
 Effect of the size of discrete anions on the nuclearity of a complex
 cation
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              828
_journal_paper_doi               10.1039/b706781j
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C21 H18 Ag N2 O, C H4 O, Cl O4'
_chemical_formula_sum            'C22 H22 Ag Cl N2 O6'
_chemical_formula_weight         553.74
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.9560(12)
_cell_angle_beta                 94.3267(12)
_cell_angle_gamma                107.7168(12)
_cell_formula_units_Z            2
_cell_length_a                   8.7001(2)
_cell_length_b                   10.0485(2)
_cell_length_c                   14.2342(3)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.28
_cell_volume                     1122.38(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10938
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.8162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.5811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3990
_reflns_number_total             5258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706781j.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.0000 0.0000 0.01934(9) Uani 1 2 d S . .
Ag2 Ag 0.0000 0.0000 0.5000 0.02043(9) Uani 1 2 d S . .
N3 N -0.0283(3) 0.0193(2) 0.35113(15) 0.0145(5) Uani 1 1 d . . .
N4 N -0.0128(3) -0.0104(2) 0.15146(15) 0.0136(4) Uani 1 1 d . . .
C5 C -0.1565(3) -0.0777(3) 0.17912(19) 0.0159(5) Uani 1 1 d . . .
C6 C -0.2985(3) -0.1629(3) 0.1063(2) 0.0200(6) Uani 1 1 d . . .
H6 H -0.2933 -0.1778 0.0380 0.024 Uiso 1 1 calc R . .
C7 C -0.4429(3) -0.2233(3) 0.1350(2) 0.0231(6) Uani 1 1 d . . .
H7 H -0.5381 -0.2795 0.0861 0.028 Uiso 1 1 calc R . .
C8 C -0.4531(3) -0.2038(3) 0.2361(2) 0.0219(6) Uani 1 1 d . . .
H8 H -0.5548 -0.2462 0.2546 0.026 Uiso 1 1 calc R . .
C9 C -0.3160(3) -0.1233(3) 0.3079(2) 0.0197(6) Uani 1 1 d . . .
H9 H -0.3228 -0.1107 0.3759 0.024 Uiso 1 1 calc R . .
C10 C -0.1660(3) -0.0601(3) 0.28029(19) 0.0144(5) Uani 1 1 d . . .
C11 C 0.1090(3) 0.0828(3) 0.32344(19) 0.0137(5) Uani 1 1 d . . .
C12 C 0.2556(3) 0.1679(3) 0.40257(19) 0.0164(5) Uani 1 1 d . . .
C13 C 0.3930(3) 0.1257(3) 0.4044(2) 0.0225(6) Uani 1 1 d . . .
H13 H 0.3957 0.0423 0.3539 0.027 Uiso 1 1 calc R . .
C14 C 0.5267(4) 0.2058(4) 0.4802(2) 0.0278(7) Uani 1 1 d . . .
H14 H 0.6199 0.1754 0.4826 0.033 Uiso 1 1 calc R . .
C15 C 0.5248(4) 0.3292(4) 0.5520(2) 0.0289(7) Uani 1 1 d . . .
H15 H 0.6182 0.3854 0.6023 0.035 Uiso 1 1 calc R . .
C16 C 0.3880(4) 0.3716(4) 0.5513(2) 0.0304(7) Uani 1 1 d . . .
H16 H 0.3868 0.4560 0.6015 0.037 Uiso 1 1 calc R . .
C17 C 0.2518(4) 0.2902(3) 0.4767(2) 0.0233(6) Uani 1 1 d . . .
H17 H 0.1567 0.3179 0.4765 0.028 Uiso 1 1 calc R . .
C18 C 0.1166(3) 0.0701(3) 0.22146(19) 0.0136(5) Uani 1 1 d . . .
C19 C 0.2695(3) 0.1488(3) 0.19103(18) 0.0147(5) Uani 1 1 d . . .
C20 C 0.3615(3) 0.0709(3) 0.1403(2) 0.0194(6) Uani 1 1 d . . .
H20 H 0.3255 -0.0333 0.1229 0.023 Uiso 1 1 calc R . .
C21 C 0.5068(3) 0.1467(3) 0.1151(2) 0.0230(6) Uani 1 1 d . . .
H21 H 0.5710 0.0940 0.0815 0.028 Uiso 1 1 calc R . .
C22 C 0.5580(3) 0.2976(3) 0.1388(2) 0.0224(6) Uani 1 1 d . . .
H22 H 0.6573 0.3486 0.1214 0.027 Uiso 1 1 calc R . .
C23 C 0.4651(3) 0.3753(3) 0.1880(2) 0.0233(6) Uani 1 1 d . . .
H23 H 0.4996 0.4793 0.2032 0.028 Uiso 1 1 calc R . .
C24 C 0.3217(3) 0.3010(3) 0.2147(2) 0.0207(6) Uani 1 1 d . . .
H24 H 0.2589 0.3543 0.2494 0.025 Uiso 1 1 calc R . .
Cl25 Cl -.06610(8) 0.31414(8) 0.70606(6) 0.02335(16) Uani 1 1 d . . .
O26 O -.1401(3) 0.4283(2) 0.72156(17) 0.0319(5) Uani 1 1 d . . .
O27 O -.1368(3) 0.2177(3) 0.76074(17) 0.0349(6) Uani 1 1 d . . .
O28 O -.1008(3) 0.2325(3) 0.60126(18) 0.0412(6) Uani 1 1 d . . .
O29 O 0.1065(3) 0.3795(3) 0.7390(2) 0.0478(7) Uani 1 1 d . . .
O30 O 0.9336(3) 0.2969(3) 0.27239(17) 0.0312(5) Uani 1 1 d . . .
H30 H 0.9988 0.3962 0.2844 0.067(14) Uiso 1 1 d R . .
C31 C 0.8200(4) 0.2992(4) 0.3398(3) 0.0342(8) Uani 1 1 d . . .
H31A H 0.8729 0.3060 0.4050 0.051 Uiso 1 1 calc R . .
H31B H 0.7245 0.2088 0.3148 0.051 Uiso 1 1 calc R . .
H31C H 0.7846 0.3845 0.3457 0.051 Uiso 1 1 calc R . .
O32 O -.1109(3) 0.2173(2) 0.06261(17) 0.0325(5) Uani 1 1 d . . .
H32 H -.0980 0.2451 0.1273 0.056(13) Uiso 1 1 d R . .
C33 C -.0305(5) 0.3444(4) 0.0351(3) 0.0432(9) Uani 1 1 d . . .
H33A H -.0802 0.4199 0.0593 0.065 Uiso 1 1 calc R . .
H33B H -.0423 0.3174 -0.0374 0.065 Uiso 1 1 calc R . .
H33C H 0.0861 0.3830 0.0643 0.065 Uiso 1 1 calc R . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
N4 Ag1 N4 180.0 2 . ?
N3 Ag2 N3 180.0 . 2_556 ?
C11 N3 C10 118.9(2) . . ?
C11 N3 Ag2 115.07(16) . . ?
C10 N3 Ag2 123.84(17) . . ?
C18 N4 C5 118.5(2) . . ?
C18 N4 Ag1 118.30(17) . . ?
C5 N4 Ag1 122.42(16) . . ?
N4 C5 C10 120.6(2) . . ?
N4 C5 C6 120.1(2) . . ?
C10 C5 C6 119.3(2) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N3 C10 C9 120.3(2) . . ?
N3 C10 C5 119.7(2) . . ?
C9 C10 C5 120.0(2) . . ?
N3 C11 C18 121.2(2) . . ?
N3 C11 C12 117.3(2) . . ?
C18 C11 C12 121.5(2) . . ?
C13 C12 C17 120.0(3) . . ?
C13 C12 C11 121.1(3) . . ?
C17 C12 C11 118.9(2) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
N4 C18 C11 120.9(2) . . ?
N4 C18 C19 118.0(2) . . ?
C11 C18 C19 121.1(2) . . ?
C24 C19 C20 119.9(3) . . ?
C24 C19 C18 119.8(2) . . ?
C20 C19 C18 120.3(2) . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O29 Cl25 O27 110.43(15) . . ?
O29 Cl25 O26 109.63(14) . . ?
O27 Cl25 O26 108.45(14) . . ?
O29 Cl25 O28 109.86(17) . . ?
O27 Cl25 O28 109.61(16) . . ?
O26 Cl25 O28 108.83(14) . . ?
C31 O30 H30 105.9 . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 O32 H32 107.1 . . ?
O32 C33 H33A 109.5 . . ?
O32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.196(2) 2 ?
Ag1 N4 2.196(2) . ?
Ag2 N3 2.183(2) . ?
Ag2 N3 2.183(2) 2_556 ?
N3 C11 1.317(3) . ?
N3 C10 1.372(3) . ?
N4 C18 1.322(3) . ?
N4 C5 1.372(3) . ?
C5 C10 1.414(4) . ?
C5 C6 1.417(4) . ?
C6 C7 1.364(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(4) . ?
C9 H9 0.9500 . ?
C11 C18 1.430(3) . ?
C11 C12 1.489(4) . ?
C12 C13 1.386(4) . ?
C12 C17 1.393(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.490(4) . ?
C19 C24 1.390(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Cl25 O29 1.425(2) . ?
Cl25 O27 1.431(2) . ?
Cl25 O26 1.452(2) . ?
Cl25 O28 1.448(2) . ?
O30 C31 1.429(4) . ?
O30 H30 0.9451 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O32 C33 1.431(4) . ?
O32 H32 0.8731 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
