#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212799.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_7212799
loop_
_publ_author_name
'Wang, Shuang'
'Zang, Hongying'
'Sun, Chunyi'
'Xu, Guangjuan'
'Wang, Xinlong'
'Shao, Kuizhan'
'Lan, Yaqian'
'Su, Zhongmin'
_publ_section_title
;
 Anion-directed genuine meso-helical supramolecular isomers of two 1D
 Ag(i) complexes based on arene-linked bis(pyrazolyl)methane ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3458
_journal_paper_doi               10.1039/c0ce00137f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C20 H18 Ag N9 O3'
_chemical_formula_sum            'C20 H18 Ag N9 O3'
_chemical_formula_weight         540.30
_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                90.000(5)
_cell_angle_beta                 121.509(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.696(5)
_cell_length_b                   14.296(5)
_cell_length_c                   11.558(5)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.33
_cell_volume                     2070.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.16
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0318
_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)+(0.0290P)²+2.3525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                2038
_reflns_number_total             2417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00137f.txt
_cod_data_source_block           mm
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2070.2(13)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7212799
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 0.0000 0.29197(2) 0.2500 0.05788(12) Uani 1 2 d S
N1 N 0.08612(14) 0.23451(13) 0.13923(19) 0.0372(4) Uani 1 1 d .
N3 N 0.16891(13) 0.28536(12) 0.15191(17) 0.0315(4) Uani 1 1 d .
N4 N 0.21976(13) 0.39384(12) 0.33154(17) 0.0320(4) Uani 1 1 d .
C7 C 0.18189(15) 0.38385(14) 0.1879(2) 0.0300(4) Uani 1 1 d .
H7 H 0.2394 0.4069 0.1763 0.036 Uiso 1 1 calc R
N5 N 0.5000 0.3757(3) 0.2500 0.0524(7) Uani 1 2 d S
N2 N 0.15678(15) 0.37373(15) 0.38178(19) 0.0426(4) Uani 1 1 d .
C8 C 0.08353(15) 0.44181(14) 0.09291(19) 0.0294(4) Uani 1 1 d .
C1 C 0.10276(18) 0.14885(16) 0.1091(2) 0.0421(5) Uani 1 1 d .
H1 H 0.0585 0.0980 0.0945 0.051 Uiso 1 1 calc R
C2 C 0.1944(2) 0.14457(17) 0.1021(3) 0.0465(5) Uani 1 1 d .
H2 H 0.2215 0.0928 0.0813 0.056 Uiso 1 1 calc R
C6 C 0.32168(17) 0.40849(16) 0.4315(2) 0.0423(5) Uani 1 1 d .
H6 H 0.3789 0.4213 0.4208 0.051 Uiso 1 1 calc R
C10 C -0.05623(16) 0.47864(15) -0.1365(2) 0.0341(4) Uani 1 1 d .
H10 H -0.0937 0.4638 -0.2284 0.041 Uiso 1 1 calc R
O1 O 0.43273(19) 0.4189(2) 0.2606(3) 0.0897(8) Uani 1 1 d .
O2 O 0.5000 0.2898(2) 0.2500 0.0977(12) Uani 1 2 d S
C9 C 0.02605(16) 0.42079(15) -0.0453(2) 0.0347(4) Uani 1 1 d .
H9 H 0.0430 0.3676 -0.0766 0.042 Uiso 1 1 calc R
C3 C 0.23570(18) 0.23280(16) 0.1323(2) 0.0398(5) Uani 1 1 d .
H3 H 0.2982 0.2529 0.1382 0.048 Uiso 1 1 calc R
C4 C 0.2219(2) 0.37876(18) 0.5153(2) 0.0476(6) Uani 1 1 d .
H4 H 0.2008 0.3686 0.5773 0.057 Uiso 1 1 calc R
C5 C 0.3252(2) 0.40103(18) 0.5512(2) 0.0511(6) Uani 1 1 d .
H5 H 0.3842 0.4091 0.6382 0.061 Uiso 1 1 calc 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'
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
N2 Ag1 N2 119.14(11) . 2
N2 Ag1 N1 84.33(7) . .
N2 Ag1 N1 116.75(7) 2 .
N2 Ag1 N1 116.75(7) . 2
N2 Ag1 N1 84.33(7) 2 2
N1 Ag1 N1 139.42(9) . 2
C1 N1 N3 104.13(18) . .
C1 N1 Ag1 133.15(16) . .
N3 N1 Ag1 117.25(13) . .
C3 N3 N1 111.97(17) . .
C3 N3 C7 126.25(18) . .
N1 N3 C7 121.74(16) . .
C6 N4 N2 111.56(18) . .
C6 N4 C7 125.78(18) . .
N2 N4 C7 121.85(16) . .
N3 C7 N4 109.67(16) . .
N3 C7 C8 112.81(16) . .
N4 C7 C8 114.94(16) . .
N3 C7 H7 106.3 . .
N4 C7 H7 106.3 . .
C8 C7 H7 106.3 . .
O1 N5 O1 119.5(4) 2_655 .
O1 N5 O2 120.2(2) 2_655 .
O1 N5 O2 120.2(2) . .
C4 N2 N4 104.35(18) . .
C4 N2 Ag1 131.29(17) . .
N4 N2 Ag1 119.62(13) . .
C10 C8 C9 118.44(18) 5_565 .
C10 C8 C7 122.01(18) 5_565 .
C9 C8 C7 119.12(17) . .
N1 C1 C2 111.8(2) . .
N1 C1 H1 124.1 . .
C2 C1 H1 124.1 . .
C3 C2 C1 105.0(2) . .
C3 C2 H2 127.5 . .
C1 C2 H2 127.5 . .
N4 C6 C5 107.1(2) . .
N4 C6 H6 126.4 . .
C5 C6 H6 126.4 . .
C8 C10 C9 121.07(19) 5_565 .
C8 C10 H10 119.5 5_565 .
C9 C10 H10 119.5 . .
C10 C9 C8 120.48(19) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
N3 C3 C2 107.0(2) . .
N3 C3 H3 126.5 . .
C2 C3 H3 126.5 . .
N2 C4 C5 111.9(2) . .
N2 C4 H4 124.1 . .
C5 C4 H4 124.1 . .
C6 C5 C4 105.0(2) . .
C6 C5 H5 127.5 . .
C4 C5 H5 127.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.308(2) .
Ag1 N2 2.308(2) 2
Ag1 N1 2.368(2) .
Ag1 N1 2.368(2) 2
N1 C1 1.330(3) .
N1 N3 1.358(2) .
N3 C3 1.346(3) .
N3 C7 1.452(3) .
N4 C6 1.347(3) .
N4 N2 1.356(2) .
N4 C7 1.456(3) .
C7 C8 1.524(3) .
C7 H7 0.9800 .
N5 O1 1.224(3) 2_655
N5 O1 1.224(3) .
N5 O2 1.228(4) .
N2 C4 1.326(3) .
C8 C10 1.385(3) 5_565
C8 C9 1.395(3) .
C1 C2 1.392(3) .
C1 H1 0.9300 .
C2 C3 1.364(3) .
C2 H2 0.9300 .
C6 C5 1.361(4) .
C6 H6 0.9300 .
C10 C8 1.385(3) 5_565
C10 C9 1.387(3) .
C10 H10 0.9300 .
C9 H9 0.9300 .
C3 H3 0.9300 .
C4 C5 1.386(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
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
N2 Ag1 N1 C1 128.3(2) . .
N2 Ag1 N1 C1 -111.8(2) 2 .
N1 Ag1 N1 C1 2.90(19) 2 .
N2 Ag1 N1 N3 -20.94(14) . .
N2 Ag1 N1 N3 98.93(15) 2 .
N1 Ag1 N1 N3 -146.34(15) 2 .
C1 N1 N3 C3 -0.9(2) . .
Ag1 N1 N3 C3 156.50(14) . .
C1 N1 N3 C7 -178.62(18) . .
Ag1 N1 N3 C7 -21.2(2) . .
C3 N3 C7 N4 -102.9(2) . .
N1 N3 C7 N4 74.5(2) . .
C3 N3 C7 C8 127.6(2) . .
N1 N3 C7 C8 -55.0(2) . .
C6 N4 C7 N3 99.1(2) . .
N2 N4 C7 N3 -69.7(2) . .
C6 N4 C7 C8 -132.6(2) . .
N2 N4 C7 C8 58.6(2) . .
C6 N4 N2 C4 1.6(2) . .
C7 N4 N2 C4 171.82(19) . .
C6 N4 N2 Ag1 -156.68(15) . .
C7 N4 N2 Ag1 13.6(2) . .
N2 Ag1 N2 C4 115.6(2) 2 .
N1 Ag1 N2 C4 -126.9(2) . .
N1 Ag1 N2 C4 16.7(2) 2 .
N2 Ag1 N2 N4 -92.93(16) 2 .
N1 Ag1 N2 N4 24.62(16) . .
N1 Ag1 N2 N4 168.20(14) 2 .
N3 C7 C8 C10 149.71(19) . 5_565
N4 C7 C8 C10 23.0(3) . 5_565
N3 C7 C8 C9 -37.8(2) . .
N4 C7 C8 C9 -164.56(18) . .
N3 N1 C1 C2 -0.2(3) . .
Ag1 N1 C1 C2 -152.22(17) . .
N1 C1 C2 C3 1.1(3) . .
N2 N4 C6 C5 -2.2(3) . .
C7 N4 C6 C5 -171.9(2) . .
C8 C10 C9 C8 -0.2(3) 5_565 .
C10 C8 C9 C10 0.2(3) 5_565 .
C7 C8 C9 C10 -172.53(18) . .
N1 N3 C3 C2 1.6(3) . .
C7 N3 C3 C2 179.22(19) . .
C1 C2 C3 N3 -1.6(3) . .
N4 N2 C4 C5 -0.4(3) . .
Ag1 N2 C4 C5 154.22(19) . .
N4 C6 C5 C4 1.8(3) . .
N2 C4 C5 C6 -0.8(3) . .
