#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205226.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_7205226
loop_
_publ_author_name
'Karmakar, Anirban'
'Goldberg, Israel'
_publ_section_title
;
 Coordination polymers of flexible tetracarboxylic acids with metal
 ions. II. Supramolecular assemblies of 5,5′-methylene- and
 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid ligands with
 d-transition metals
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              350
_journal_paper_doi               10.1039/c0ce00268b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C17 H12 Ag2 O11'
_chemical_formula_sum            'C17 H12 Ag2 O11'
_chemical_formula_weight         608.01
_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                67.7013(9)
_cell_angle_beta                 81.9196(8)
_cell_angle_gamma                71.4140(11)
_cell_formula_units_Z            2
_cell_length_a                   8.55940(10)
_cell_length_b                   9.7574(2)
_cell_length_c                   11.5046(2)
_cell_measurement_reflns_used    2992
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.51
_cell_volume                     842.41(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ and ω scan'
_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    0.0412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9318
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.7154
_exptl_absorpt_correction_T_min  0.5338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0312
_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)+(0.0523P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                3329
_reflns_number_total             3942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00268B.TXT
_cod_data_source_block           5
_cod_original_cell_volume        842.41(2)
_cod_database_code               7205226
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 0.08382(3) 0.10835(3) 0.91956(2) 0.01856(10) Uani 1 1 d . . .
Ag2 Ag -0.39436(3) 0.05990(3) 0.90372(2) 0.01931(10) Uani 1 1 d . . .
O1 O -0.8152(3) -0.6079(3) 0.9834(2) 0.0228(6) Uani 1 1 d . . .
H1 H -0.8829 -0.6677 1.0166 0.034 Uiso 1 1 d R . .
O2 O -0.7351(3) -0.7175(3) 0.8366(2) 0.0202(5) Uani 1 1 d . . .
C3 C -0.7351(4) -0.6199(4) 0.8795(3) 0.0165(7) Uani 1 1 d . . .
C4 C -0.6417(4) -0.5045(4) 0.8194(3) 0.0135(6) Uani 1 1 d . . .
C5 C -0.6395(4) -0.4018(4) 0.8771(3) 0.0143(7) Uani 1 1 d . . .
H5 H -0.6998 -0.4035 0.9533 0.017 Uiso 1 1 calc R . .
C6 C -0.5474(4) -0.2971(4) 0.8210(3) 0.0119(6) Uani 1 1 d . . .
C7 C -0.5434(4) -0.1878(4) 0.8824(3) 0.0126(6) Uani 1 1 d . . .
O8 O -0.6053(3) -0.2072(3) 0.9918(2) 0.0153(5) Uani 1 1 d . . .
O9 O -0.4748(3) -0.0821(3) 0.8222(2) 0.0173(5) Uani 1 1 d . . .
C10 C -0.4581(4) -0.2967(4) 0.7097(3) 0.0127(6) Uani 1 1 d . . .
H10 H -0.3956 -0.2254 0.6714 0.015 Uiso 1 1 calc R . .
C11 C -0.4605(4) -0.4006(4) 0.6548(3) 0.0123(6) Uani 1 1 d . . .
C12 C -0.5530(4) -0.5035(4) 0.7082(3) 0.0143(7) Uani 1 1 d . . .
H12 H -0.5560 -0.5728 0.6693 0.017 Uiso 1 1 calc R . .
O13 O -0.3729(3) -0.4109(3) 0.5462(2) 0.0153(5) Uani 1 1 d . . .
C14 C -0.2484(4) -0.3369(4) 0.5053(3) 0.0155(7) Uani 1 1 d . . .
H14A H -0.2946 -0.2255 0.4924 0.019 Uiso 1 1 calc R . .
H14B H -0.1987 -0.3469 0.4247 0.019 Uiso 1 1 calc R . .
O15 O -0.1261(3) -0.4105(3) 0.6010(2) 0.0144(5) Uani 1 1 d . . .
C16 C -0.0317(4) -0.3173(4) 0.6007(3) 0.0125(6) Uani 1 1 d . . .
C17 C 0.0780(4) -0.2766(4) 0.5016(3) 0.0149(7) Uani 1 1 d . . .
H17 H 0.0891 -0.3111 0.4332 0.018 Uiso 1 1 calc R . .
C18 C 0.1711(4) -0.1846(4) 0.5046(3) 0.0136(7) Uani 1 1 d . . .
C19 C 0.2845(4) -0.1384(4) 0.3953(3) 0.0144(7) Uani 1 1 d . . .
O20 O 0.3727(3) -0.0536(3) 0.4055(2) 0.0174(5) Uani 1 1 d . . .
H20 H 0.4175 -0.0041 0.3324 0.026 Uiso 1 1 d R . .
O21 O 0.2911(3) -0.1749(3) 0.3040(2) 0.0179(5) Uani 1 1 d . . .
C22 C 0.1528(4) -0.1307(4) 0.6035(3) 0.0129(6) Uani 1 1 d . . .
H22 H 0.2150 -0.0656 0.6033 0.015 Uiso 1 1 calc R . .
C23 C 0.0430(4) -0.1726(4) 0.7021(3) 0.0120(6) Uani 1 1 d . . .
C24 C 0.0233(4) -0.1099(4) 0.8060(3) 0.0124(6) Uani 1 1 d . . .
O25 O 0.0739(3) 0.1517(3) 1.1017(2) 0.0152(5) Uani 1 1 d . . .
O26 O 0.1027(3) -0.0163(3) 0.7935(2) 0.0166(5) Uani 1 1 d . . .
C27 C -0.0489(4) -0.2677(4) 0.7014(3) 0.0136(6) Uani 1 1 d . . .
H27 H -0.1226 -0.2982 0.7694 0.016 Uiso 1 1 calc R . .
O28 O -0.1486(3) 0.3489(3) 0.8532(3) 0.0256(6) Uani 1 1 d . . .
H28A H -0.2381 0.3155 0.8837 0.038 Uiso 1 1 d R . .
H28B H -0.1594 0.4138 0.7725 0.038 Uiso 1 1 d 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'
Ag Ag -0.8971 1.1015 '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
O26 Ag1 O25 159.48(9) . . ?
O26 Ag1 O28 108.65(9) . . ?
O25 Ag1 O28 85.97(9) . . ?
O26 Ag1 O2 109.06(8) . 1_665 ?
O25 Ag1 O2 85.79(8) . 1_665 ?
O28 Ag1 O2 85.61(9) . 1_665 ?
O26 Ag1 Ag1 83.12(6) . 2_557 ?
O25 Ag1 Ag1 79.90(6) . 2_557 ?
O28 Ag1 Ag1 101.04(6) . 2_557 ?
O2 Ag1 Ag1 163.70(6) 1_665 2_557 ?
O26 Ag1 Ag2 108.22(6) . 2_557 ?
O25 Ag1 Ag2 60.83(6) . 2_557 ?
O28 Ag1 Ag2 142.31(6) . 2_557 ?
O2 Ag1 Ag2 75.33(6) 1_665 2_557 ?
Ag1 Ag1 Ag2 90.775(12) 2_557 2_557 ?
O8 Ag2 O9 161.98(9) 2_457 . ?
O8 Ag2 O21 106.55(8) 2_457 2_556 ?
O9 Ag2 O21 85.59(8) . 2_556 ?
O8 Ag2 Ag2 85.05(6) 2_457 2_457 ?
O9 Ag2 Ag2 79.75(6) . 2_457 ?
O21 Ag2 Ag2 159.96(6) 2_556 2_457 ?
O8 Ag2 Ag1 72.44(6) 2_457 2_557 ?
O9 Ag2 Ag1 117.60(6) . 2_557 ?
O21 Ag2 Ag1 106.37(6) 2_556 2_557 ?
Ag2 Ag2 Ag1 92.577(13) 2_457 2_557 ?
C3 O1 H1 115.4 . . ?
C3 O2 Ag1 123.6(2) . 1_445 ?
O2 C3 O1 123.8(3) . . ?
O2 C3 C4 122.8(3) . . ?
O1 C3 C4 113.4(3) . . ?
C12 C4 C5 120.8(3) . . ?
C12 C4 C3 119.3(3) . . ?
C5 C4 C3 119.9(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C10 C6 C5 120.0(3) . . ?
C10 C6 C7 120.6(3) . . ?
C5 C6 C7 119.4(3) . . ?
O8 C7 O9 123.6(3) . . ?
O8 C7 C6 118.4(3) . . ?
O9 C7 C6 118.0(3) . . ?
C7 O8 Ag2 123.0(2) . 2_457 ?
C7 O9 Ag2 126.1(2) . . ?
C11 C10 C6 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C6 C10 H10 120.0 . . ?
C12 C11 O13 115.3(3) . . ?
C12 C11 C10 120.7(3) . . ?
O13 C11 C10 124.0(3) . . ?
C11 C12 C4 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C4 C12 H12 120.3 . . ?
C11 O13 C14 117.4(2) . . ?
O13 C14 O15 107.3(2) . . ?
O13 C14 H14A 110.2 . . ?
O15 C14 H14A 110.2 . . ?
O13 C14 H14B 110.2 . . ?
O15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C16 O15 C14 113.9(2) . . ?
C17 C16 C27 121.1(3) . . ?
C17 C16 O15 120.1(3) . . ?
C27 C16 O15 118.7(3) . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C22 120.9(3) . . ?
C17 C18 C19 117.8(3) . . ?
C22 C18 C19 121.2(3) . . ?
O21 C19 O20 123.8(3) . . ?
O21 C19 C18 121.4(3) . . ?
O20 C19 C18 114.7(3) . . ?
C19 O20 H20 113.9 . . ?
C19 O21 Ag2 128.1(2) . 2_556 ?
C23 C22 C18 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C18 C22 H22 120.2 . . ?
C22 C23 C27 119.9(3) . . ?
C22 C23 C24 118.5(3) . . ?
C27 C23 C24 121.6(3) . . ?
O26 C24 O25 124.6(3) . 2_557 ?
O26 C24 C23 116.8(3) . . ?
O25 C24 C23 118.5(3) 2_557 . ?
C24 O25 Ag1 123.7(2) 2_557 . ?
C24 O26 Ag1 125.3(2) . . ?
C16 C27 C23 119.5(3) . . ?
C16 C27 H27 120.2 . . ?
C23 C27 H27 120.2 . . ?
Ag1 O28 H28A 103.4 . . ?
Ag1 O28 H28B 121.5 . . ?
H28A O28 H28B 112.6 . . ?
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 O26 2.181(2) . ?
Ag1 O25 2.276(2) . ?
Ag1 O28 2.478(3) . ?
Ag1 O2 2.497(2) 1_665 ?
Ag1 Ag1 2.8588(5) 2_557 ?
Ag1 Ag2 3.1778(4) 2_557 ?
Ag2 O8 2.194(2) 2_457 ?
Ag2 O9 2.247(2) . ?
Ag2 O21 2.399(2) 2_556 ?
Ag2 Ag2 2.7929(5) 2_457 ?
Ag2 Ag1 3.1778(4) 2_557 ?
O1 C3 1.318(4) . ?
O1 H1 0.8988 . ?
O2 C3 1.227(4) . ?
O2 Ag1 2.497(2) 1_445 ?
C3 C4 1.488(5) . ?
C4 C12 1.391(5) . ?
C4 C5 1.402(5) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.395(5) . ?
C6 C7 1.496(5) . ?
C7 O8 1.264(4) . ?
C7 O9 1.272(4) . ?
O8 Ag2 2.194(2) 2_457 ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 O13 1.385(4) . ?
C12 H12 0.9500 . ?
O13 C14 1.403(4) . ?
C14 O15 1.439(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C16 1.395(4) . ?
C16 C17 1.390(5) . ?
C16 C27 1.389(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C22 1.395(5) . ?
C18 C19 1.494(5) . ?
C19 O21 1.219(4) . ?
C19 O20 1.328(4) . ?
O20 H20 0.8983 . ?
O21 Ag2 2.399(2) 2_556 ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.397(5) . ?
C23 C24 1.504(5) . ?
C24 O26 1.259(4) . ?
C24 O25 1.275(4) 2_557 ?
O25 C24 1.275(4) 2_557 ?
C27 H27 0.9500 . ?
O28 H28A 0.9012 . ?
O28 H28B 0.9011 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O25 0.90 1.79 2.625(3) 153.5 1_445
O20 H20 O9 0.90 1.73 2.615(3) 168.0 2_556
O28 H28A O8 0.90 2.04 2.908(3) 160.0 2_457
O28 H28B O15 0.90 2.12 2.989(3) 161.1 1_565
