#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:35:49 +0300 (Fri, 05 May 2017) $
#$Revision: 196116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/56/4345642.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_4345642
loop_
_publ_author_name
'Huang, Chao'
'Han, Xiao'
'Shao, ZhiChao'
'Gao, Kuan'
'Liu, Mengjia'
'Wang, Yanjie'
'Wu, Jie'
'Hou, Hongwei'
'Mi, Liwei'
_publ_section_title
;
 Solvent-Induced Assembly of Sliver Coordination Polymers (CPs) as
 Cooperative Catalysts for Synthesizing of Cyclopentenone[b]pyrroles
 Frameworks.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4874
_journal_page_last               4884
_journal_paper_doi               10.1021/acs.inorgchem.6b03091
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C10 H6 Ag4 N16 O3'
_chemical_formula_sum            'C10 H6 Ag4 N16 O3'
_chemical_formula_weight         829.79
_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                 111.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.402(2)
_cell_length_b                   19.497(4)
_cell_length_c                   9.3008(19)
_cell_measurement_reflns_used    3293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8565
_cell_measurement_theta_min      2.0890
_cell_volume                     1917.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6726
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         2320
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  0.4284
_exptl_absorpt_correction_T_min  0.3944
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²+10.0427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2067
_reflns_number_total             2254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03091_si_002.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4345641--4345643.cif.
;
_cod_original_cell_volume        1917.2(7)
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4345642
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 0.14647(3) 0.802687(15) 0.23836(3) 0.02615(10) Uani 1 1 d .
Ag2 Ag 0.5000 1.02505(3) 0.2500 0.04167(14) Uani 1 2 d S
Ag3 Ag 0.2500 0.7500 0.0000 0.03662(13) Uani 1 2 d S
O1 O 0.5000 1.1401(3) 0.2500 0.078(2) Uani 1 2 d S
O2 O 0.1348(4) 0.6601(2) -0.0484(5) 0.0522(9) Uani 1 1 d .
N1 N 0.1969(3) 0.84067(16) 0.6628(4) 0.0246(7) Uani 1 1 d .
N2 N 0.1959(3) 0.77168(16) 0.6470(4) 0.0240(7) Uani 1 1 d .
N3 N 0.0933(3) 0.75118(15) 0.5335(4) 0.0244(7) Uani 1 1 d .
N4 N 0.0241(3) 0.80710(15) 0.4716(4) 0.0223(6) Uani 1 1 d .
N5 N 0.2315(3) 0.90466(16) 0.3594(4) 0.0259(7) Uani 1 1 d .
N6 N 0.3308(3) 0.91485(18) 0.3185(4) 0.0298(8) Uani 1 1 d .
N7 N 0.3661(3) 0.97873(18) 0.3455(4) 0.0290(7) Uani 1 1 d .
N8 N 0.2920(3) 1.01237(17) 0.4048(4) 0.0283(7) Uani 1 1 d .
C1 C 0.0588(3) 1.04835(17) 0.4427(4) 0.0182(7) Uani 1 1 d .
H1 H 0.0990 1.0813 0.4050 0.022 Uiso 1 1 calc R
C2 C 0.1045(3) 0.98117(17) 0.4626(4) 0.0169(7) Uani 1 1 d .
C3 C 0.0450(3) 0.93247(17) 0.5225(4) 0.0176(7) Uani 1 1 d .
C4 C 0.0895(3) 0.86067(17) 0.5521(4) 0.0169(6) Uani 1 1 d .
C5 C 0.2100(3) 0.96540(18) 0.4121(4) 0.0181(7) 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'
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
N4 Ag1 N2 137.54(11) 2 7_566
N4 Ag1 N5 118.23(12) 2 .
N2 Ag1 N5 102.06(12) 7_566 .
N4 Ag1 Ag3 79.66(9) 2 .
N2 Ag1 Ag3 70.66(9) 7_566 .
N5 Ag1 Ag3 115.93(8) . .
N7 Ag2 N7 132.10(18) . 2_655
N7 Ag2 O1 113.95(9) . .
N7 Ag2 O1 113.95(9) 2_655 .
O2 Ag3 O2 180.000(1) . 7_565
O2 Ag3 Ag1 93.16(10) . .
O2 Ag3 Ag1 86.84(10) 7_565 .
O2 Ag3 Ag1 86.84(10) . 7_565
O2 Ag3 Ag1 93.16(10) 7_565 7_565
Ag1 Ag3 Ag1 180.0 . 7_565
C4 N1 N2 103.8(3) . .
N3 N2 N1 111.1(3) . .
N3 N2 Ag1 120.0(2) . 7_566
N1 N2 Ag1 128.2(2) . 7_566
N2 N3 N4 107.6(3) . .
C4 N4 N3 106.2(3) . .
C4 N4 Ag1 130.9(2) . 2
N3 N4 Ag1 122.4(2) . 2
N6 N5 C5 105.3(3) . .
N6 N5 Ag1 103.6(2) . .
C5 N5 Ag1 146.9(3) . .
N7 N6 N5 108.7(3) . .
N6 N7 N8 110.5(3) . .
N6 N7 Ag2 121.3(2) . .
N8 N7 Ag2 126.7(2) . .
C5 N8 N7 104.4(3) . .
C3 C1 C2 122.0(3) 5_576 .
C3 C1 H1 119.0 5_576 .
C2 C1 H1 119.0 . .
C1 C2 C3 118.5(3) . .
C1 C2 C5 117.4(3) . .
C3 C2 C5 124.0(3) . .
C1 C3 C2 119.5(3) 5_576 .
C1 C3 C4 118.3(3) 5_576 .
C2 C3 C4 122.2(3) . .
N1 C4 N4 111.3(3) . .
N1 C4 C3 125.0(3) . .
N4 C4 C3 123.7(3) . .
N8 C5 N5 111.2(3) . .
N8 C5 C2 123.0(3) . .
N5 C5 C2 125.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.182(3) 2
Ag1 N2 2.244(3) 7_566
Ag1 N5 2.312(3) .
Ag1 Ag3 3.0534(7) .
Ag2 N7 2.225(3) .
Ag2 N7 2.225(3) 2_655
Ag2 O1 2.243(6) .
Ag3 O2 2.135(4) .
Ag3 O2 2.135(4) 7_565
Ag3 Ag1 3.0534(7) 7_565
N1 C4 1.330(5) .
N1 N2 1.353(4) .
N2 N3 1.311(5) .
N2 Ag1 2.244(3) 7_566
N3 N4 1.343(4) .
N4 C4 1.338(4) .
N4 Ag1 2.182(3) 2
N5 N6 1.338(4) .
N5 C5 1.339(4) .
N6 N7 1.304(5) .
N7 N8 1.341(4) .
N8 C5 1.328(5) .
C1 C3 1.390(5) 5_576
C1 C2 1.396(5) .
C1 H1 0.9300 .
C2 C3 1.398(5) .
C2 C5 1.478(5) .
C3 C1 1.390(5) 5_576
C3 C4 1.479(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N4 Ag1 Ag3 O2 -64.80(13) 2 .
N2 Ag1 Ag3 O2 84.38(14) 7_566 .
N5 Ag1 Ag3 O2 178.72(15) . .
N4 Ag1 Ag3 O2 115.20(13) 2 7_565
N2 Ag1 Ag3 O2 -95.62(14) 7_566 7_565
N5 Ag1 Ag3 O2 -1.28(15) . 7_565
N4 Ag1 Ag3 Ag1 -94(100) 2 7_565
N2 Ag1 Ag3 Ag1 55(100) 7_566 7_565
N5 Ag1 Ag3 Ag1 149(100) . 7_565
C4 N1 N2 N3 -0.2(4) . .
C4 N1 N2 Ag1 169.8(2) . 7_566
N1 N2 N3 N4 0.0(4) . .
Ag1 N2 N3 N4 -170.9(2) 7_566 .
N2 N3 N4 C4 0.2(4) . .
N2 N3 N4 Ag1 173.0(2) . 2
N4 Ag1 N5 N6 -103.1(3) 2 .
N2 Ag1 N5 N6 63.1(3) 7_566 .
Ag3 Ag1 N5 N6 -11.1(3) . .
N4 Ag1 N5 C5 47.0(5) 2 .
N2 Ag1 N5 C5 -146.8(5) 7_566 .
Ag3 Ag1 N5 C5 139.0(5) . .
C5 N5 N6 N7 -0.1(4) . .
Ag1 N5 N6 N7 163.5(3) . .
N5 N6 N7 N8 0.1(5) . .
N5 N6 N7 Ag2 -166.7(3) . .
N7 Ag2 N7 N6 -17.7(3) 2_655 .
O1 Ag2 N7 N6 162.3(3) . .
N7 Ag2 N7 N8 177.8(4) 2_655 .
O1 Ag2 N7 N8 -2.2(4) . .
N6 N7 N8 C5 0.0(5) . .
Ag2 N7 N8 C5 165.9(3) . .
C3 C1 C2 C3 -1.4(6) 5_576 .
C3 C1 C2 C5 176.0(3) 5_576 .
C1 C2 C3 C1 1.4(6) . 5_576
C5 C2 C3 C1 -175.9(3) . 5_576
C1 C2 C3 C4 -178.1(3) . .
C5 C2 C3 C4 4.7(5) . .
N2 N1 C4 N4 0.4(4) . .
N2 N1 C4 C3 178.9(3) . .
N3 N4 C4 N1 -0.4(4) . .
Ag1 N4 C4 N1 -172.3(3) 2 .
N3 N4 C4 C3 -178.9(3) . .
Ag1 N4 C4 C3 9.1(5) 2 .
C1 C3 C4 N1 -109.8(4) 5_576 .
C2 C3 C4 N1 69.6(5) . .
C1 C3 C4 N4 68.6(5) 5_576 .
C2 C3 C4 N4 -112.0(4) . .
N7 N8 C5 N5 -0.1(5) . .
N7 N8 C5 C2 -176.3(3) . .
N6 N5 C5 N8 0.1(5) . .
Ag1 N5 C5 N8 -149.8(4) . .
N6 N5 C5 C2 176.2(4) . .
Ag1 N5 C5 C2 26.3(7) . .
C1 C2 C5 N8 25.9(5) . .
C3 C2 C5 N8 -156.9(4) . .
C1 C2 C5 N5 -149.8(4) . .
C3 C2 C5 N5 27.5(6) . .
