#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:52:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180238 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/24/7112433.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_7112433
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             2011-05-14T23:56:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.692(7)
_cell_angle_beta                 102.484(6)
_cell_angle_gamma                103.767(5)
_cell_formula_units_Z            1
_cell_length_a                   8.9589(10)
_cell_length_b                   11.5427(13)
_cell_length_c                   13.4841(14)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     1296.8(3)
_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      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7008
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.664
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+1.4130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                2672
_reflns_number_total             4480
_reflns_threshold_expression     >2σ(I)
_cod_duplicate_entry             7108804
_cod_data_source_file            c2cc36458a.txt
_cod_data_source_block           2
_cod_original_cell_volume        1296.8(2)
_cod_database_code               7112433
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 0.1844(13) 0.0754(10) 0.3845(8) 0.091(3) Uani 1 1 d . . .
C2 C 0.0473(16) -0.0103(11) 0.3320(9) 0.122(5) Uani 1 1 d . B .
C3 C -0.0106(14) -0.0116(10) 0.2292(9) 0.110(4) Uani 1 1 d . . .
C4 C 0.0647(10) 0.0741(8) 0.1807(7) 0.071(2) Uani 1 1 d . B .
C5 C 0.1964(10) 0.1613(8) 0.2444(7) 0.074(2) Uani 1 1 d . . .
C6 C 0.0255(10) 0.0743(8) 0.0677(7) 0.074(2) Uani 1 1 d . . .
C7 C -0.1299(10) -0.0173(8) -0.0049(7) 0.076(2) Uani 1 1 d . . .
C8 C -0.2524(11) 0.0309(10) -0.0656(7) 0.083(3) Uani 1 1 d . . .
C9 C -0.4076(12) -0.0403(12) -0.0991(9) 0.109(4) Uani 1 1 d . . .
C10 C -0.5220(16) -0.0073(15) -0.1673(12) 0.137(5) Uani 1 1 d U . .
C11 C -0.484(2) 0.0976(16) -0.2003(11) 0.143(5) Uani 1 1 d U . .
C12 C -0.333(2) 0.1709(18) -0.1699(13) 0.153(5) Uani 1 1 d U . .
C13 C -0.2177(15) 0.1347(13) -0.1034(11) 0.122(4) Uani 1 1 d . . .
C14 C 0.8146(12) 0.3325(9) 0.3618(8) 0.083(3) Uani 1 1 d . . .
C15 C 0.9729(12) 0.3535(9) 0.3701(8) 0.086(3) Uani 1 1 d . B .
C16 C 1.0688(11) 0.3547(9) 0.4644(9) 0.085(3) Uani 1 1 d . . .
C17 C 1.0060(10) 0.3333(9) 0.5477(8) 0.080(3) Uani 1 1 d . B .
C18 C 0.8421(11) 0.3106(9) 0.5286(8) 0.087(3) Uani 1 1 d . . .
C19 C 1.1063(11) 0.3380(9) 0.6491(8) 0.083(3) Uani 1 1 d . . .
C20 C 1.0693(12) 0.3566(9) 0.7378(9) 0.085(3) Uani 1 1 d . B .
C21 C 1.1675(11) 0.3632(9) 0.8415(8) 0.083(3) Uani 1 1 d . . .
C22 C 1.3078(12) 0.3296(9) 0.8583(8) 0.087(3) Uani 1 1 d . . .
C23 C 1.3954(13) 0.3353(11) 0.9569(10) 0.102(3) Uani 1 1 d . . .
C24 C 1.3457(16) 0.3759(11) 1.0401(10) 0.104(4) Uani 1 1 d . . .
C25 C 1.2102(17) 0.4089(12) 1.0264(9) 0.112(4) Uani 1 1 d . . .
C26 C 1.1196(14) 0.4018(11) 0.9274(9) 0.104(3) Uani 1 1 d . . .
Ag1 Ag 0.48933(9) 0.30357(9) 0.43261(7) 0.1127(5) Uani 1 1 d U . .
Cl1 Cl 0.2706(5) 0.0757(3) 0.5124(2) 0.1345(13) Uani 1 1 d . B .
Cl2 Cl 0.6873(4) 0.3334(3) 0.2451(2) 0.1162(11) Uani 1 1 d . B .
Cl3A Cl 0.5612(12) 0.4583(10) 0.6765(8) 0.0776(19) Uani 0.432(6) 1 d PDU A 1
Cl3B Cl 0.5823(13) 0.4466(10) 0.6963(9) 0.0776(19) Uani 0.398(10) 1 d PDU B 2
Cl3C Cl 0.614(3) 0.461(3) 0.642(2) 0.149 Uiso 0.169(9) 1 d PD B 3
H2 H -0.0056 -0.0664 0.365 0.146 Uiso 1 1 calc R . .
H3 H -0.1023 -0.0712 0.1913 0.132 Uiso 1 1 calc R B .
H5 H 0.246 0.2237 0.2156 0.088 Uiso 1 1 calc R B .
H6 H 0.0303 0.157 0.0563 0.089 Uiso 1 1 calc R . .
H7 H -0.1787 -0.0756 0.0333 0.091 Uiso 1 1 calc R . .
H9 H -0.4362 -0.1123 -0.0752 0.131 Uiso 1 1 calc R . .
H10 H -0.6254 -0.0579 -0.1903 0.164 Uiso 1 1 calc R . .
H11 H -0.5618 0.1204 -0.2446 0.171 Uiso 1 1 calc R . .
H12 H -0.3065 0.2437 -0.1929 0.183 Uiso 1 1 calc R . .
H13 H -0.1133 0.1836 -0.0841 0.146 Uiso 1 1 calc R . .
H15 H 1.0146 0.3666 0.3138 0.104 Uiso 1 1 calc R . .
H16 H 1.1779 0.3701 0.4727 0.102 Uiso 1 1 calc R B .
H18 H 0.7957 0.2943 0.5825 0.105 Uiso 1 1 calc R B .
H19 H 1.2064 0.3269 0.6515 0.1 Uiso 1 1 calc R B .
H20 H 0.9684 0.3666 0.7344 0.102 Uiso 1 1 calc R . .
H22 H 1.3435 0.3027 0.8019 0.105 Uiso 1 1 calc R . .
H23 H 1.4887 0.3113 0.9667 0.122 Uiso 1 1 calc R . .
H24 H 1.406 0.3808 1.1068 0.125 Uiso 1 1 calc R . .
H25 H 1.1769 0.4368 1.0835 0.134 Uiso 1 1 calc R . .
H26 H 1.0247 0.4234 0.9189 0.125 Uiso 1 1 calc R . .
N1 N 0.2585(8) 0.1629(7) 0.3452(6) 0.076(2) Uani 1 1 d . B .
N2 N 0.7469(8) 0.3108(7) 0.4375(7) 0.083(2) Uani 1 1 d . B .
O1A O 0.735(2) 0.517(2) 0.7112(18) 0.136(6) Uani 0.432(6) 1 d PDU A 1
O1B O 0.647(3) 0.5642(16) 0.6665(18) 0.136(6) Uani 0.398(10) 1 d PDU . 2
O1C O 0.532(5) 0.541(4) 0.692(4) 0.1201(13) Uani 0.169(9) 1 d PDU B 3
O2A O 0.568(3) 0.3338(19) 0.6649(19) 0.151(7) Uani 0.432(6) 1 d PDU A 1
O2B O 0.732(3) 0.421(3) 0.734(2) 0.151(7) Uani 0.398(10) 1 d PDU B 2
O2C O 0.756(6) 0.489(6) 0.727(6) 0.185(4) Uani 0.169(9) 1 d PDU B 3
O3A O 0.476(2) 0.470(2) 0.5798(15) 0.146(8) Uani 0.432(6) 1 d PDU . 1
O3B O 0.489(2) 0.3466(17) 0.6185(18) 0.121(4) Uani 0.398(10) 1 d PDU B 2
O3C O 0.550(7) 0.335(3) 0.624(4) 0.105(4) Uani 0.169(9) 1 d PDU B 3
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(10) . .
C1 C2 H2 121 . .
C1 N1 Ag1 123.9(6) . .
C1 N1 C5 116.3(8) . .
C2 C1 Cl1 120.3(9) . .
C2 C3 C4 121.1(9) . .
C2 C3 H3 119.4 . .
C3 C2 H2 121 . .
C3 C4 C6 126.3(8) . .
C4 C3 H3 119.4 . .
C4 C5 H5 117.5 . .
C4 C6 C7 115.5(8) . 2
C4 C6 C7 119.4(8) . .
C4 C6 H6 110 . .
C5 C4 C3 115.0(9) . .
C5 C4 C6 118.5(8) . .
C5 N1 Ag1 119.6(6) . .
C6 C7 C6 89.5(7) . 2
C6 C7 H7 110.2 . .
C6 C7 H7 110.2 2 .
C7 C6 C7 90.5(7) . 2
C7 C6 H6 110 . .
C7 C6 H6 110 2 .
C8 C13 C12 122.5(14) . .
C8 C13 H13 118.7 . .
C8 C7 C6 116.2(8) . 2
C8 C7 C6 119.1(8) . .
C8 C7 H7 110.2 . .
C8 C9 C10 121.5(14) . .
C8 C9 H9 119.2 . .
C9 C10 H10 120 . .
C9 C8 C7 119.2(10) . .
C10 C11 C12 120.9(14) . .
C10 C11 H11 119.6 . .
C10 C9 H9 119.2 . .
C11 C10 C9 120.0(14) . .
C11 C10 H10 120 . .
C11 C12 C13 118.5(17) . .
C11 C12 H12 120.8 . .
C12 C11 H11 119.6 . .
C12 C13 H13 118.7 . .
C13 C12 H12 120.8 . .
C13 C8 C7 123.6(9) . .
C13 C8 C9 116.5(11) . .
C14 C15 C16 117.5(10) . .
C14 C15 H15 121.3 . .
C14 N2 Ag1 124.9(7) . .
C14 N2 C18 117.1(8) . .
C15 C14 Cl2 119.7(9) . .
C15 C16 C17 121.1(9) . .
C15 C16 H16 119.4 . .
C16 C15 H15 121.3 . .
C16 C17 C18 115.8(9) . .
C16 C17 C19 121.9(9) . .
C17 C16 H16 119.4 . .
C17 C18 H18 118.1 . .
C17 C19 H19 116.9 . .
C18 C17 C19 122.3(10) . .
C18 N2 Ag1 117.3(7) . .
C19 C20 C21 127.8(10) . .
C19 C20 H20 116.1 . .
C20 C19 C17 126.2(9) . .
C20 C19 H19 116.9 . .
C21 C20 H20 116.1 . .
C21 C22 H22 119.4 . .
C21 C26 C25 121.1(12) . .
C21 C26 H26 119.4 . .
C22 C21 C20 122.9(10) . .
C22 C23 H23 120 . .
C23 C22 C21 121.1(11) . .
C23 C22 H22 119.4 . .
C23 C24 H24 119.9 . .
C24 C23 C22 120.1(11) . .
C24 C23 H23 120 . .
C24 C25 C26 120.3(13) . .
C24 C25 H25 119.8 . .
C25 C24 C23 120.2(12) . .
C25 C24 H24 119.9 . .
C25 C26 H26 119.4 . .
C26 C21 C20 119.9(10) . .
C26 C21 C22 117.2(10) . .
C26 C25 H25 119.8 . .
Cl3A O3A Ag1 111.2(12) . 2_666
Cl3B O1B Ag1 131.4(15) . 2_666
Cl3B O3B Ag1 129.0(12) . .
Cl3C O3C Ag1 96(3) . .
N1 Ag1 N2 131.3(3) . .
N1 Ag1 O1B 80.5(5) . 2_666
N1 Ag1 O3A 119.7(5) . 2_666
N1 Ag1 O3B 108.3(5) . .
N1 Ag1 O3C 115.9(11) . .
N1 C1 C2 124.2(10) . .
N1 C1 Cl1 115.5(7) . .
N1 C5 C4 125.1(9) . .
N1 C5 H5 117.5 . .
N2 Ag1 O1B 120.5(6) . 2_666
N2 Ag1 O3A 94.4(5) . 2_666
N2 Ag1 O3B 103.8(6) . .
N2 Ag1 O3C 90.9(13) . .
N2 C14 C15 124.6(9) . .
N2 C14 Cl2 115.7(7) . .
N2 C18 C17 123.9(9) . .
N2 C18 H18 118.1 . .
O1B Ag1 O3A 39.6(7) 2_666 2_666
O2A Cl3A O1A 97.5(13) . .
O2B Cl3B O1B 97.4(13) . .
O2C Cl3C O1C 97.5(13) . .
O3A Cl3A O1A 119.0(12) . .
O3A Cl3A O2A 106.0(12) . .
O3B Ag1 O1B 110.7(7) . 2_666
O3B Ag1 O3A 91.7(6) . 2_666
O3B Cl3B O1B 119.0(12) . .
O3B Cl3B O2B 106.2(12) . .
O3C Ag1 O1B 121.7(12) . 2_666
O3C Ag1 O3A 96.5(8) . 2_666
O3C Ag1 O3B 13.4(12) . .
O3C Cl3C O1C 118.9(12) . .
O3C Cl3C O2C 106.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1 1.359(15) .
C2 C3 1.368(15) .
C2 H2 0.93 .
C3 H3 0.93 .
C4 C3 1.381(13) .
C4 C5 1.381(11) .
C4 C6 1.488(13) .
C5 H5 0.93 .
C6 C7 1.565(11) .
C6 C7 1.584(13) 2
C6 H6 0.98 .
C7 C6 1.584(13) 2
C7 H7 0.98 .
C8 C13 1.359(15) .
C8 C7 1.485(13) .
C8 C9 1.378(14) .
C9 C10 1.384(17) .
C9 H9 0.93 .
C10 H10 0.93 .
C11 C10 1.34(2) .
C11 C12 1.35(2) .
C11 H11 0.93 .
C12 H12 0.93 .
C13 C12 1.396(18) .
C13 H13 0.93 .
C14 C15 1.357(14) .
C14 Cl2 1.736(10) .
C15 H15 0.93 .
C16 C15 1.369(14) .
C16 H16 0.93 .
C17 C16 1.386(14) .
C17 C19 1.451(13) .
C18 C17 1.388(13) .
C18 H18 0.93 .
C19 H19 0.93 .
C20 C19 1.313(13) .
C20 H20 0.93 .
C21 C20 1.463(14) .
C21 C26 1.376(15) .
C22 C21 1.384(14) .
C22 H22 0.93 .
C23 C22 1.374(15) .
C23 C24 1.361(17) .
C23 H23 0.93 .
C24 H24 0.93 .
C25 C24 1.339(17) .
C25 C26 1.384(16) .
C25 H25 0.93 .
C26 H26 0.93 .
Ag1 N1 2.267(7) .
Ag1 N2 2.276(8) .
Ag1 O1B 2.52(2) 2_666
Ag1 O3A 2.59(2) 2_666
Ag1 O3B 2.49(2) .
Ag1 O3C 2.47(6) .
Cl1 C1 1.729(10) .
Cl3A O1A 1.486(16) .
Cl3A O2A 1.44(2) .
Cl3A O3A 1.403(16) .
Cl3B O1B 1.487(16) .
Cl3B O2B 1.44(2) .
Cl3B O3B 1.402(16) .
Cl3C O1C 1.487(16) .
Cl3C O2C 1.44(2) .
Cl3C O3C 1.404(16) .
N1 C1 1.311(12) .
N1 C5 1.349(11) .
N2 C14 1.318(12) .
N2 C18 1.336(12) .
O1B Ag1 2.52(2) 2_666
O3A Ag1 2.59(2) 2_666
