#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:58:58 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179549 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501833.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_4501833
loop_
_publ_author_name
'Ni, Jia'
'Wei, Kai-Ju'
'Liu, Yangzhong'
'Huang, Xiao-Chun'
'Li, Dan'
_publ_section_title
;
 Silver Coordination Polymers Based on Neutral Trinitrile Ligand: Topology
 and the Role of Anion
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3964
_journal_paper_doi               10.1021/cg1005242
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C27 H18 Ag Cl N4 O4'
_chemical_formula_weight         605.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.045(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7209(13)
_cell_length_b                   15.4365(15)
_cell_length_c                   27.097(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5254.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       '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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24870
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.7850
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0577
_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)+(0.0862P)²+13.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                3940
_reflns_number_total             4639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1005242_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4501833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ag1 Ag 0.13333(4) 0.23212(3) 0.304052(16) 0.0729(2) Uani 1 1 d .
C1 C 0.1405(4) 0.4188(3) 0.24819(19) 0.0624(12) Uani 1 1 d .
C2 C 0.1143(4) 0.4937(3) 0.21745(17) 0.0540(11) Uani 1 1 d .
C3 C 0.1353(4) 0.5751(3) 0.23630(17) 0.0543(11) Uani 1 1 d .
H3 H 0.1639 0.5820 0.2698 0.065 Uiso 1 1 calc R
C4 C 0.1146(4) 0.6471(3) 0.20628(17) 0.0537(11) Uani 1 1 d .
H4 H 0.1292 0.7022 0.2194 0.064 Uiso 1 1 calc R
C5 C 0.0715(4) 0.6366(3) 0.15616(17) 0.0524(11) Uani 1 1 d .
C6 C 0.0471(5) 0.5549(3) 0.1374(2) 0.0772(16) Uani 1 1 d .
H6 H 0.0161 0.5482 0.1042 0.093 Uiso 1 1 calc R
C7 C 0.0683(5) 0.4829(3) 0.1675(2) 0.0741(15) Uani 1 1 d .
H7 H 0.0522 0.4278 0.1547 0.089 Uiso 1 1 calc R
C8 C 0.0697(4) 0.7091(3) 0.07482(17) 0.0566(11) Uani 1 1 d .
C9 C 0.0120(4) 0.7634(3) 0.03960(19) 0.0581(12) Uani 1 1 d .
H9 H -0.0392 0.8000 0.0493 0.070 Uiso 1 1 calc R
C10 C 0.0292(4) 0.7641(3) -0.0092(2) 0.0640(13) Uani 1 1 d .
H10 H -0.0103 0.8007 -0.0323 0.077 Uiso 1 1 calc R
C11 C 0.1056(5) 0.7099(4) -0.02390(19) 0.0712(14) Uani 1 1 d .
C12 C 0.1288(6) 0.7114(5) -0.0738(2) 0.0882(19) Uani 1 1 d .
C13 C 0.1636(6) 0.6554(4) 0.0106(2) 0.095(2) Uani 1 1 d .
H13 H 0.2148 0.6190 0.0008 0.114 Uiso 1 1 calc R
C14 C 0.1458(5) 0.6547(4) 0.0592(2) 0.0834(19) Uani 1 1 d .
H14 H 0.1850 0.6175 0.0821 0.100 Uiso 1 1 calc R
C15 C 0.0217(4) 0.7895(3) 0.14574(17) 0.0529(11) Uani 1 1 d .
C16 C -0.0687(4) 0.7909(3) 0.1675(2) 0.0629(13) Uani 1 1 d .
H16 H -0.1064 0.7401 0.1704 0.076 Uiso 1 1 calc R
C17 C -0.1035(4) 0.8680(3) 0.1849(2) 0.0659(13) Uani 1 1 d .
H17 H -0.1645 0.8695 0.1998 0.079 Uiso 1 1 calc R
C18 C -0.0468(4) 0.9430(3) 0.18019(17) 0.0536(11) Uani 1 1 d .
C19 C -0.0881(4) 1.0254(3) 0.19306(19) 0.0638(12) Uani 1 1 d .
C20 C 0.0456(4) 0.9407(3) 0.1597(2) 0.0604(12) Uani 1 1 d .
H20 H 0.0845 0.9911 0.1575 0.072 Uiso 1 1 calc R
C21 C 0.0802(4) 0.8634(3) 0.14258(18) 0.0576(11) Uani 1 1 d .
H21 H 0.1429 0.8613 0.1290 0.069 Uiso 1 1 calc R
C22 C 0.72341(12) 0.1126(3) 0.4725(2) 0.165(4) Uani 1 1 d GD
H22 H 0.6802 0.1470 0.4495 0.198 Uiso 1 1 calc R
C23 C 0.71497(18) 0.1174(3) 0.52295(19) 0.147(4) Uani 1 1 d GD
H23 H 0.6661 0.1549 0.5337 0.177 Uiso 1 1 calc R
C24 C 0.77958(19) 0.0659(4) 0.55731(18) 0.129(3) Uani 1 1 d GD
H24 H 0.7739 0.0691 0.5911 0.155 Uiso 1 1 calc R
C25 C 0.85262(16) 0.0098(3) 0.5412(2) 0.133(3) Uani 1 1 d GD
H25 H 0.8958 -0.0246 0.5642 0.160 Uiso 1 1 calc R
C26 C 0.86106(16) 0.0050(3) 0.4908(2) 0.141(4) Uani 1 1 d GD
H26 H 0.9099 -0.0325 0.4800 0.170 Uiso 1 1 calc R
C27 C 0.79646(14) 0.0565(4) 0.45641(19) 0.149(4) Uani 1 1 d GD
H27 H 0.8021 0.0533 0.4227 0.179 Uiso 1 1 calc R
Cl2 Cl -0.12291(11) 0.20503(10) 0.34535(6) 0.0779(4) Uani 1 1 d G
N1 N 0.1625(5) 0.3596(3) 0.27240(17) 0.0816(14) Uani 1 1 d .
N2 N 0.0535(4) 0.7105(2) 0.12485(15) 0.0630(11) Uani 1 1 d .
N3 N -0.1216(4) 1.0912(3) 0.20048(19) 0.0819(14) Uani 1 1 d .
N4 N 0.1508(6) 0.7148(5) -0.1130(2) 0.114(2) Uani 1 1 d .
O1 O -0.0676(5) 0.2306(5) 0.3052(2) 0.152(3) Uani 1 1 d .
O2 O -0.1414(5) 0.2768(3) 0.3736(2) 0.129(2) Uani 1 1 d .
O3 O -0.2154(5) 0.1628(6) 0.3278(3) 0.198(4) Uani 1 1 d .
O4 O -0.0517(4) 0.1476(3) 0.37707(18) 0.0961(13) Uani 1 1 d .
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'
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
N3 Ag1 N1 152.03(18) 2_545 .
N3 Ag1 N4 113.2(2) 2_545 6_566
N1 Ag1 N4 93.7(2) . 6_566
N3 Ag1 O1 86.1(2) 2_545 .
N1 Ag1 O1 104.1(2) . .
N4 Ag1 O1 86.4(2) 6_566 .
N1 C1 C2 179.1(6) . .
C3 C2 C7 120.0(4) . .
C3 C2 C1 120.7(4) . .
C7 C2 C1 119.3(4) . .
C2 C3 C4 120.8(4) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 119.9(4) . .
C6 C5 N2 120.7(4) . .
C4 C5 N2 119.5(4) . .
C5 C6 C7 120.5(5) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C2 119.3(5) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
C9 C8 C14 118.1(4) . .
C9 C8 N2 120.8(4) . .
C14 C8 N2 121.1(4) . .
C10 C9 C8 121.2(4) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 119.8(5) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C13 C11 C10 119.7(5) . .
C13 C11 C12 118.9(5) . .
C10 C11 C12 121.4(5) . .
N4 C12 C11 177.2(9) . .
C14 C13 C11 120.3(5) . .
C14 C13 H13 119.9 . .
C11 C13 H13 119.9 . .
C13 C14 C8 120.9(5) . .
C13 C14 H14 119.6 . .
C8 C14 H14 119.6 . .
C16 C15 C21 120.8(4) . .
C16 C15 N2 119.5(4) . .
C21 C15 N2 119.6(4) . .
C15 C16 C17 119.8(4) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 119.4(4) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C20 C18 C17 120.5(4) . .
C20 C18 C19 119.3(4) . .
C17 C18 C19 120.1(4) . .
N3 C19 C18 176.2(6) . .
C18 C20 C21 119.8(4) . .
C18 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C15 C21 C20 119.6(4) . .
C15 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C23 C22 C27 120.0 . .
C23 C22 H22 120.0 . .
C27 C22 H22 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C22 120.0 . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
O3 Cl2 O2 111.3(4) . .
O3 Cl2 O1 111.4(5) . .
O2 Cl2 O1 110.1(5) . .
O3 Cl2 O4 109.8(5) . .
O2 Cl2 O4 107.8(3) . .
O1 Cl2 O4 106.3(3) . .
C1 N1 Ag1 154.7(5) . .
C8 N2 C5 122.0(4) . .
C8 N2 C15 119.4(4) . .
C5 N2 C15 118.6(4) . .
C19 N3 Ag1 155.4(4) . 2_565
C12 N4 Ag1 153.9(5) . 6_565
Cl2 O1 Ag1 128.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.183(5) 2_545
Ag1 N1 2.201(4) .
Ag1 N4 2.369(6) 6_566
Ag1 O1 2.561(7) .
C1 N1 1.134(6) .
C1 C2 1.434(6) .
C2 C3 1.366(7) .
C2 C7 1.398(7) .
C3 C4 1.378(6) .
C3 H3 0.9300 .
C4 C5 1.391(6) .
C4 H4 0.9300 .
C5 C6 1.377(7) .
C5 N2 1.419(6) .
C6 C7 1.380(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.391(7) .
C8 C14 1.396(7) .
C8 N2 1.403(6) .
C9 C10 1.373(7) .
C9 H9 0.9300 .
C10 C11 1.388(7) .
C10 H10 0.9300 .
C11 C13 1.382(8) .
C11 C12 1.430(8) .
C12 N4 1.141(8) .
C13 C14 1.371(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.372(7) .
C15 C21 1.373(7) .
C15 N2 1.428(6) .
C16 C17 1.379(7) .
C16 H16 0.9300 .
C17 C18 1.381(7) .
C17 H17 0.9300 .
C18 C20 1.377(7) .
C18 C19 1.439(6) .
C19 N3 1.132(7) .
C20 C21 1.377(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 H27 0.9300 .
Cl2 O3 1.364(6) .
Cl2 O2 1.387(5) .
Cl2 O1 1.440(6) .
Cl2 O4 1.449(5) .
N3 Ag1 2.183(5) 2_565
N4 Ag1 2.369(6) 6_565
