#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002833.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_7002833
loop_
_publ_author_name
'Jin, Jun-Cheng'
'Wang, Yao-Yu'
'Zhang, Wei-Hong'
'Lermontov, Anatoly S.'
'Lermontova, Elmira Kh.'
'Shi, Qi-Zhen'
_publ_section_title
;
 New types of di-, tetra-, hexa- and octanuclear Ag(i) complexes
 containing 1,3-adamantanedicarboxylic acid
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10181
_journal_page_last               10191
_journal_paper_doi               10.1039/b909309e
_journal_year                    2009
_chemical_formula_moiety         'C22 H23 Ag N2 O4, H2 O'
_chemical_formula_sum            'C22 H25 Ag N2 O5'
_chemical_formula_weight         505.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 113.800(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.498(2)
_cell_length_b                   6.9069(14)
_cell_length_c                   13.575(3)
_cell_measurement_temperature    293(2)
_cell_volume                     986.4(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4307
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.8571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0593
_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/[σ²(Fo²)+(0.0457P)²+3.7521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                1583
_reflns_number_total             1877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909309e.txt
_cod_data_source_block           j2
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7002833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 1.02285(5) 0.7500 0.94523(5) 0.0461(3) Uani 1 2 d S . .
N1 N 0.8398(5) 0.7500 0.9617(5) 0.0370(14) Uani 1 2 d S . .
N2 N 0.2205(5) 0.7500 0.9568(4) 0.0349(14) Uani 1 2 d S . .
O1 O 0.9336(4) 0.5939(9) 0.7545(3) 0.0783(16) Uani 1 1 d . . .
O2 O 0.4271(5) 0.7500 0.4669(5) 0.067(2) Uani 1 2 d S . .
O3 O 0.4085(6) 0.7500 0.3001(5) 0.122(4) Uani 1 2 d S . .
H3 H 0.3328 0.7500 0.2883 0.183 Uiso 1 2 calc SR . .
O4 O 0.8352(5) 0.2500 0.7782(5) 0.082(2) Uani 1 2 d S . .
H4WA H 0.8764 0.1650 0.7647 0.098 Uiso 1 1 d R . .
C1 C 0.7362(7) 0.7500 0.8711(7) 0.071(3) Uani 1 2 d S . .
H1 H 0.7459 0.7500 0.8063 0.085 Uiso 1 2 calc SR . .
C2 C 0.6150(7) 0.7500 0.8673(7) 0.071(3) Uani 1 2 d S . .
H2 H 0.5458 0.7500 0.8010 0.086 Uiso 1 2 calc SR . .
C3 C 0.5954(6) 0.7500 0.9600(5) 0.0281(14) Uani 1 2 d S . .
C4 C 0.7026(7) 0.7500 1.0532(6) 0.050(2) Uani 1 2 d S . .
H4 H 0.6955 0.7500 1.1191 0.060 Uiso 1 2 calc SR . .
C5 C 0.8216(6) 0.7500 1.0507(6) 0.050(2) Uani 1 2 d S . .
H5 H 0.8925 0.7500 1.1159 0.060 Uiso 1 2 calc SR . .
C6 C 0.3230(6) 0.7500 1.0475(6) 0.0395(17) Uani 1 2 d S . .
H6 H 0.3122 0.7500 1.1118 0.047 Uiso 1 2 calc SR . .
C7 C 0.4450(6) 0.7500 1.0529(5) 0.0384(17) Uani 1 2 d S . .
H7 H 0.5138 0.7500 1.1194 0.046 Uiso 1 2 calc SR . .
C8 C 0.4651(6) 0.7500 0.9592(5) 0.0264(13) Uani 1 2 d S . .
C9 C 0.3585(6) 0.7500 0.8648(6) 0.044(2) Uani 1 2 d S . .
H9 H 0.3668 0.7500 0.7994 0.053 Uiso 1 2 calc SR . .
C10 C 0.2396(7) 0.7500 0.8659(6) 0.057(2) Uani 1 2 d S . .
H10 H 0.1691 0.7500 0.8004 0.068 Uiso 1 2 calc SR . .
C11 C 0.9036(7) 0.7500 0.7046(7) 0.069(3) Uani 1 2 d S . .
C12 C 0.8317(7) 0.7500 0.5831(6) 0.070(3) Uani 1 2 d SD . .
C13 C 0.6901(6) 0.7500 0.5551(5) 0.0296(14) Uani 1 2 d S . .
H13A H 0.6676 0.8637 0.5856 0.035 Uiso 0.50 1 calc PR . .
H13B H 0.6676 0.6363 0.5856 0.035 Uiso 0.50 1 calc PR . .
C14 C 0.6164(6) 0.7500 0.4327(5) 0.0321(15) Uani 1 2 d S . .
C15 C 0.4759(7) 0.7500 0.4035(6) 0.051(2) Uani 1 2 d S . .
C16 C 0.6510(6) 0.9288(11) 0.3849(4) 0.069(2) Uani 1 1 d D . .
H16A H 0.6036 0.9299 0.3074 0.082 Uiso 1 1 calc R . .
H16B H 0.6293 1.0446 0.4142 0.082 Uiso 1 1 calc R . .
C17 C 0.7914(7) 0.926(2) 0.4117(5) 0.152(6) Uani 1 1 d D . .
H17 H 0.8136 1.0414 0.3813 0.182 Uiso 1 1 calc R . .
C18 C 0.8636(7) 0.9304(18) 0.5357(5) 0.158(6) Uani 1 1 d D . .
H18A H 0.9544 0.9362 0.5549 0.189 Uiso 1 1 calc R . .
H18B H 0.8392 1.0446 0.5644 0.189 Uiso 1 1 calc R . .
C19 C 0.8248(11) 0.7500 0.3639(9) 0.218(16) Uani 1 2 d S . .
H19A H 0.9149 0.7500 0.3797 0.261 Uiso 1 2 calc SR . .
H19B H 0.7780 0.7500 0.2864 0.261 Uiso 1 2 calc SR . .
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
_geom_angle_publ_flag
N1 Ag1 N2 171.0(2) . 1_655 ?
N1 Ag1 O1 95.24(17) . . ?
N2 Ag1 O1 93.00(16) 1_655 . ?
C5 N1 C1 116.0(6) . . ?
C5 N1 Ag1 127.6(5) . . ?
C1 N1 Ag1 116.4(5) . . ?
C6 N2 C10 116.4(6) . . ?
C6 N2 Ag1 124.9(5) . 1_455 ?
C10 N2 Ag1 118.7(5) . 1_455 ?
C11 O1 Ag1 95.4(5) . . ?
C15 O3 H3 109.5 . . ?
N1 C1 C2 123.7(7) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 115.6(6) . . ?
C4 C3 C8 122.3(6) . . ?
C2 C3 C8 122.1(6) . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 123.5(7) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 124.0(6) . . ?
N2 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 119.8(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 116.3(6) . . ?
C9 C8 C3 121.4(6) . . ?
C7 C8 C3 122.2(6) . . ?
C8 C9 C10 120.5(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 123.0(7) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O1 C11 O1 119.9(8) 4_575 . ?
O1 C11 C12 120.0(4) 4_575 . ?
O1 C11 C12 120.0(4) . . ?
C13 C12 C18 108.3(5) . 4_575 ?
C13 C12 C18 108.3(5) . . ?
C18 C12 C18 110.8(10) 4_575 . ?
C13 C12 C11 109.4(6) . . ?
C18 C12 C11 110.0(4) 4_575 . ?
C18 C12 C11 110.0(4) . . ?
C12 C13 C14 109.9(5) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C16 109.1(4) . 4_575 ?
C15 C14 C16 109.1(4) . . ?
C16 C14 C16 108.6(7) 4_575 . ?
C15 C14 C13 110.6(5) . . ?
C16 C14 C13 109.8(4) 4_575 . ?
C16 C14 C13 109.8(4) . . ?
O2 C15 O3 121.8(7) . . ?
O2 C15 C14 125.1(7) . . ?
O3 C15 C14 113.2(6) . . ?
C17 C16 C14 108.9(6) . . ?
C17 C16 H16A 109.9 . . ?
C14 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C14 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C19 C17 C16 110.2(8) . . ?
C19 C17 C18 111.7(11) . . ?
C16 C17 C18 108.4(6) . . ?
C19 C17 H17 108.9 . . ?
C16 C17 H17 108.9 . . ?
C18 C17 H17 108.9 . . ?
C12 C18 C17 109.2(7) . . ?
C12 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C12 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C17 C19 C17 108.3(9) . 4_575 ?
C17 C19 H19A 110.0 . . ?
C17 C19 H19A 110.0 4_575 . ?
C17 C19 H19B 110.0 . . ?
C17 C19 H19B 110.0 4_575 . ?
H19A C19 H19B 108.4 . . ?
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 N1 2.204(5) . ?
Ag1 N2 2.214(5) 1_655 ?
Ag1 O1 2.603(4) . ?
N1 C5 1.308(9) . ?
N1 C1 1.323(10) . ?
N2 C6 1.316(9) . ?
N2 C10 1.338(9) . ?
N2 Ag1 2.214(5) 1_455 ?
O1 C11 1.245(6) . ?
O2 C15 1.203(9) . ?
O3 C15 1.301(9) . ?
O3 H3 0.8200 . ?
O4 H4WA 0.8199 . ?
C1 C2 1.373(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(9) . ?
C3 C8 1.495(8) . ?
C4 C5 1.382(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.375(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(9) . ?
C9 C10 1.374(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O1 1.245(6) 4_575 ?
C11 C12 1.517(11) . ?
C12 C13 1.515(9) . ?
C12 C18 1.514(9) 4_575 ?
C12 C18 1.514(9) . ?
C13 C14 1.531(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.500(9) . ?
C14 C16 1.521(7) 4_575 ?
C14 C16 1.521(7) . ?
C16 C17 1.505(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C19 1.497(14) . ?
C17 C18 1.549(8) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C17 1.497(14) 4_575 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
