#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:52:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180238 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/24/7112432.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_7112432
loop_
_publ_author_name
'Dutta, Saikat'
'Bučar, Dejan-Krešimir'
'Elacqua, Elizabeth'
'MacGillivray, Leonard R.'
_publ_section_title
;
 Single-crystal-to-single-crystal direct cross-linking and
 photopolymerisation of a discrete Ag(I) complex to give a 1D
 polycyclobutane coordination polymer.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1064
_journal_page_last               1066
_journal_paper_doi               10.1039/c2cc36458a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C52 H40 Ag2 Cl6 N4 O6'
_chemical_formula_sum            'C52 H40 Ag2 Cl6 N4 O6'
_chemical_formula_weight         1245.32
_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_date             2011-05-14T23:59:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.878(5)
_cell_angle_beta                 104.271(5)
_cell_angle_gamma                98.735(5)
_cell_formula_units_Z            1
_cell_length_a                   8.7777(10)
_cell_length_b                   10.8623(12)
_cell_length_c                   14.2447(15)
_cell_measurement_reflns_used    5491
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1258.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8265
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3623
_reflns_number_total             4417
_reflns_threshold_expression     >2σ(I)
_cod_duplicate_entry             7108803
_cod_data_source_file            c2cc36458a.txt
_cod_data_source_block           1
_cod_database_code               7112432
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
C1 C -0.3045(3) 0.5645(2) 0.8978(2) 0.0527(6) Uani 1 1 d . . .
C2 C -0.4574(4) 0.4923(3) 0.8523(2) 0.0631(7) Uani 1 1 d . A .
C3 C -0.5372(3) 0.5052(3) 0.7602(2) 0.0633(7) Uani 1 1 d . . .
C4 C -0.4637(3) 0.5904(2) 0.7154(2) 0.0536(6) Uani 1 1 d . A .
C5 C -0.3095(3) 0.6595(3) 0.7695(2) 0.0531(6) Uani 1 1 d . . .
C6 C -0.5385(4) 0.6119(3) 0.6183(2) 0.0625(7) Uani 1 1 d . . .
C7 C -0.6779(3) 0.5487(3) 0.5540(2) 0.0616(7) Uani 1 1 d . A .
C8 C -0.7525(3) 0.5701(3) 0.4569(2) 0.0584(7) Uani 1 1 d . . .
C9 C -0.8967(4) 0.4912(3) 0.3959(2) 0.0644(7) Uani 1 1 d . . .
C10 C -0.9692(4) 0.5100(3) 0.3042(2) 0.0735(8) Uani 1 1 d . . .
C11 C -0.8997(4) 0.6069(3) 0.2707(2) 0.0701(8) Uani 1 1 d . . .
C12 C -0.7572(5) 0.6863(4) 0.3295(3) 0.0827(10) Uani 1 1 d . . .
C13 C -0.6836(4) 0.6688(3) 0.4210(3) 0.0791(9) Uani 1 1 d . . .
C14 C 0.3427(3) 0.8259(2) 0.8842(2) 0.0537(6) Uani 1 1 d . . .
C15 C 0.5061(3) 0.8581(2) 0.8974(2) 0.0581(7) Uani 1 1 d . A .
C16 C 0.6067(3) 0.8594(3) 0.9877(2) 0.0584(7) Uani 1 1 d . . .
C17 C 0.5451(3) 0.8306(2) 1.0640(2) 0.0507(6) Uani 1 1 d . A .
C18 C 0.3782(3) 0.8000(2) 1.0418(2) 0.0514(6) Uani 1 1 d . . .
C19 C 0.6499(3) 0.8344(3) 1.1618(2) 0.0578(7) Uani 1 1 d . . .
C20 C 0.6110(3) 0.8614(3) 1.2474(2) 0.0590(7) Uani 1 1 d . A .
C21 C 0.7078(3) 0.8636(3) 1.3471(2) 0.0583(7) Uani 1 1 d . . .
C22 C 0.8444(4) 0.8138(3) 1.3646(3) 0.0709(8) Uani 1 1 d . A .
C23 C 0.9297(5) 0.8147(3) 1.4609(3) 0.0865(10) Uani 1 1 d . . .
C24 C 0.8777(5) 0.8661(4) 1.5414(3) 0.0904(11) Uani 1 1 d . A .
C25 C 0.7440(5) 0.9161(4) 1.5257(3) 0.0937(11) Uani 1 1 d . . .
C26 C 0.6593(4) 0.9159(3) 1.4298(2) 0.0783(9) Uani 1 1 d . A .
H2 H -0.5058 0.4362 0.883 0.076 Uiso 1 1 calc R . .
H3 H -0.6408 0.4568 0.7276 0.076 Uiso 1 1 calc R A .
H5 H -0.2582 0.7174 0.7414 0.064 Uiso 1 1 calc R A .
H6 H -0.4815 0.6775 0.5996 0.075 Uiso 1 1 calc R A .
H7 H -0.7351 0.4832 0.5727 0.074 Uiso 1 1 calc R . .
H9 H -0.9454 0.4242 0.4172 0.077 Uiso 1 1 calc R . .
H10 H -1.0666 0.4562 0.2647 0.088 Uiso 1 1 calc R . .
H11 H -0.9488 0.6188 0.2085 0.084 Uiso 1 1 calc R . .
H12 H -0.7097 0.7528 0.3072 0.099 Uiso 1 1 calc R . .
H13 H -0.5863 0.7233 0.4598 0.095 Uiso 1 1 calc R . .
H15 H 0.5464 0.8781 0.8465 0.07 Uiso 1 1 calc R . .
H16 H 0.7174 0.8798 0.9985 0.07 Uiso 1 1 calc R A .
H18 H 0.3342 0.7795 1.0912 0.062 Uiso 1 1 calc R A .
H19 H 0.7512 0.8167 1.1648 0.069 Uiso 1 1 calc R A .
H20 H 0.5104 0.8811 1.243 0.071 Uiso 1 1 calc R . .
H22 H 0.8801 0.7788 1.3108 0.085 Uiso 1 1 calc R . .
H23 H 1.0218 0.7808 1.4712 0.104 Uiso 1 1 calc R A .
H24 H 0.9341 0.8664 1.6059 0.108 Uiso 1 1 calc R . .
H25 H 0.7088 0.9508 1.5798 0.112 Uiso 1 1 calc R A .
H26 H 0.5684 0.9513 1.4204 0.094 Uiso 1 1 calc R . .
Ag1 Ag 0.01393(2) 0.77715(2) 0.940917(18) 0.07243(12) Uani 1 1 d . . .
Cl1 Cl -0.19848(10) 0.54884(8) 1.01309(6) 0.0763(2) Uani 1 1 d . A .
Cl2 Cl 0.20939(11) 0.82104(8) 0.77060(6) 0.0781(2) Uani 1 1 d . A .
Cl3A Cl 0.09939(9) 0.96343(7) 1.18438(7) 0.0589(3) Uani 0.940(2) 1 d PD A 1
Cl3B Cl 0.1366(15) 0.9766(13) 1.1421(11) 0.0589(3) Uani 0.060(2) 1 d PD A 2
N1 N -0.2297(2) 0.6481(2) 0.85946(16) 0.0503(5) Uani 1 1 d . A .
N2 N 0.2774(2) 0.7981(2) 0.95430(16) 0.0513(5) Uani 1 1 d . A .
O1A O 0.0504(4) 0.8295(2) 1.1311(2) 0.0958(10) Uani 0.940(2) 1 d PD A 1
O1B O 0.028(5) 0.854(3) 1.092(3) 0.0958(10) Uani 0.060(2) 1 d PD A 2
O2A O 0.2722(3) 0.9928(4) 1.2327(2) 0.1040(11) Uani 0.940(2) 1 d PD A 1
O2B O 0.239(5) 0.966(5) 1.236(3) 0.1040(11) Uani 0.060(2) 1 d PD A 2
O3A O 0.0839(6) 1.0305(4) 1.1028(3) 0.1454(15) Uani 0.940(2) 1 d PD . 1
O3B O 0.029(5) 1.059(4) 1.175(4) 0.1454(15) Uani 0.060(2) 1 d PD A 2
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 0 '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 0.006 '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'
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
C1 C2 C3 118.1(3) . .
C1 C2 H2 120.9 . .
C1 N1 Ag1 123.54(18) . .
C1 N1 C5 116.9(2) . .
C2 C1 Cl1 119.5(2) . .
C2 C3 C4 120.3(3) . .
C2 C3 H3 119.8 . .
C3 C2 H2 120.9 . .
C3 C4 C6 124.6(2) . .
C4 C3 H3 119.8 . .
C4 C5 H5 117.8 . .
C4 C6 H6 116.3 . .
C5 C4 C3 116.2(3) . .
C5 C4 C6 119.2(2) . .
C5 N1 Ag1 119.48(17) . .
C6 C7 C8 127.3(3) . .
C6 C7 H7 116.3 . .
C7 C6 C4 127.3(3) . .
C7 C6 H6 116.3 . .
C8 C13 H13 119.5 . .
C8 C7 H7 116.3 . .
C8 C9 H9 119.4 . .
C9 C10 H10 119.7 . .
C9 C8 C13 117.1(3) . .
C9 C8 C7 120.3(3) . .
C10 C11 C12 119.4(3) . .
C10 C11 H11 120.3 . .
C10 C9 C8 121.2(3) . .
C10 C9 H9 119.4 . .
C11 C10 C9 120.7(3) . .
C11 C10 H10 119.7 . .
C11 C12 C13 120.6(3) . .
C11 C12 H12 119.7 . .
C12 C11 H11 120.3 . .
C12 C13 C8 121.0(3) . .
C12 C13 H13 119.5 . .
C13 C12 H12 119.7 . .
C13 C8 C7 122.6(3) . .
C14 C15 H15 121.2 . .
C14 N2 Ag1 123.65(18) . .
C14 N2 C18 117.0(2) . .
C15 C14 Cl2 119.7(2) . .
C15 C16 C17 120.7(3) . .
C15 C16 H16 119.6 . .
C16 C15 C14 117.7(3) . .
C16 C15 H15 121.2 . .
C16 C17 C19 121.8(2) . .
C17 C16 H16 119.6 . .
C17 C18 H18 118 . .
C17 C19 H19 117.7 . .
C18 C17 C16 116.3(3) . .
C18 C17 C19 121.9(2) . .
C18 N2 Ag1 118.73(16) . .
C19 C20 C21 127.5(3) . .
C19 C20 H20 116.2 . .
C20 C19 C17 124.6(3) . .
C20 C19 H19 117.7 . .
C21 C20 H20 116.2 . .
C21 C22 C23 121.3(3) . .
C21 C22 H22 119.4 . .
C21 C26 H26 119.4 . .
C22 C21 C20 123.5(3) . .
C22 C21 C26 117.4(3) . .
C22 C23 H23 120 . .
C23 C22 H22 119.4 . .
C23 C24 H24 120.2 . .
C24 C23 C22 119.9(3) . .
C24 C23 H23 120 . .
C24 C25 C26 120.6(4) . .
C24 C25 H25 119.7 . .
C25 C24 C23 119.6(4) . .
C25 C24 H24 120.2 . .
C25 C26 C21 121.2(3) . .
C25 C26 H26 119.4 . .
C26 C21 C20 119.0(3) . .
C26 C25 H25 119.7 . .
Cl3A O1A Ag1 116.67(16) . .
Cl3A O3A Ag1 139.4(2) . 2_577
Cl3B O1B Ag1 117(3) . .
N1 Ag1 O1A 109.45(8) . .
N1 Ag1 O3A 91.28(13) . 2_577
N1 C1 C2 124.2(3) . .
N1 C1 Cl1 116.36(19) . .
N1 C5 C4 124.3(2) . .
N1 C5 H5 117.8 . .
N2 Ag1 N1 143.12(8) . .
N2 Ag1 O1A 95.28(10) . .
N2 Ag1 O3A 110.68(12) . 2_577
N2 C14 C15 124.2(3) . .
N2 C14 Cl2 116.2(2) . .
N2 C18 C17 124.1(2) . .
N2 C18 H18 118 . .
O1A Cl3A O2A 108.6(2) . .
O1A Cl3A O3A 103.1(2) . .
O1B Ag1 N1 110.3(10) . .
O1B Ag1 N2 99.4(12) . .
O1B Ag1 O1A 11.6(13) . .
O1B Ag1 O3A 89.7(13) . 2_577
O1B Cl3B O2B 108.6(3) . .
O1B Cl3B O3B 103.1(3) . .
O2A Cl3A O3A 103.5(3) . .
O2B Cl3B O3B 103.5(3) . .
O3A Ag1 O1A 101.33(12) 2_577 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.371(4) .
C2 C3 1.372(4) .
C2 H2 0.93 .
C3 H3 0.93 .
C4 C3 1.395(4) .
C4 C6 1.460(4) .
C5 C4 1.389(4) .
C5 H5 0.93 .
C6 H6 0.93 .
C7 C6 1.319(4) .
C7 H7 0.93 .
C8 C13 1.400(4) .
C8 C7 1.458(4) .
C8 C9 1.383(4) .
C9 H9 0.93 .
C10 C9 1.375(4) .
C10 H10 0.93 .
C11 C10 1.365(5) .
C11 C12 1.367(5) .
C11 H11 0.93 .
C12 C13 1.370(5) .
C12 H12 0.93 .
C13 H13 0.93 .
C14 C15 1.379(4) .
C15 H15 0.93 .
C16 C15 1.364(4) .
C16 H16 0.93 .
C17 C16 1.396(4) .
C18 C17 1.392(4) .
C18 H18 0.93 .
C19 C17 1.457(4) .
C19 H19 0.93 .
C20 C19 1.334(4) .
C20 C21 1.458(4) .
C20 H20 0.93 .
C21 C22 1.378(4) .
C21 C26 1.390(4) .
C22 C23 1.389(5) .
C22 H22 0.93 .
C23 H23 0.93 .
C24 C23 1.381(5) .
C24 C25 1.355(5) .
C24 H24 0.93 .
C25 H25 0.93 .
C26 C25 1.384(5) .
C26 H26 0.93 .
Ag1 N1 2.254(2) .
Ag1 N2 2.245(2) .
Ag1 O3A 2.511(3) 2_577
Cl1 C1 1.733(3) .
Cl2 C14 1.733(3) .
Cl3A O1A 1.439(3) .
Cl3A O2A 1.458(3) .
Cl3A O3A 1.483(3) .
Cl3B O1B 1.440(3) .
Cl3B O2B 1.458(4) .
Cl3B O3B 1.483(4) .
N1 C1 1.324(3) .
N1 C5 1.341(3) .
N2 C14 1.331(3) .
N2 C18 1.334(3) .
O1A Ag1 2.578(3) .
O1B Ag1 2.11(5) .
O3A Ag1 2.511(3) 2_577
