#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/29/4502900.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_4502900
loop_
_publ_author_name
'Kole, Goutam Kumar'
'Tan, Geok Kheng'
'Vittal, Jagadese J.'
_publ_section_title
;
 Photoreactivity of Ag(I) Complexes and Coordination Polymers of Pyridyl
 Acrylic Acids
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              326
_journal_paper_doi               10.1021/cg201119c
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C16.5 H18 Ag2 N2 O7.5'
_chemical_formula_weight         580.07
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                106.127(2)
_cell_angle_beta                 106.549(2)
_cell_angle_gamma                99.865(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1159(8)
_cell_length_b                   9.6256(8)
_cell_length_c                   12.3162(11)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.36
_cell_volume                     957.65(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12652
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.7049
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+3.5169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                4133
_reflns_number_total             4385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201119c_si_002.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        957.65(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16.50 H18 Ag2 N2 O7.50'
_cod_database_code               4502900
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
Ag1 Ag 0.13557(3) 0.33627(3) 0.27784(2) 0.02055(9) Uani 1 1 d . . .
Ag2 Ag 0.44746(4) 0.26788(5) 0.25171(3) 0.03776(11) Uani 1 1 d . . .
O1 O 0.2854(3) 0.5171(3) 0.2572(2) 0.0203(5) Uani 1 1 d . . .
O2 O 0.2534(3) 0.6901(3) 0.4072(2) 0.0192(5) Uani 1 1 d . . .
O3 O 0.6127(3) 0.6673(3) 0.5382(2) 0.0201(5) Uani 1 1 d . . .
O4 O 0.5828(3) 0.8816(3) 0.6431(2) 0.0179(5) Uani 1 1 d . . .
N1 N 0.5522(4) 0.7147(4) -0.0805(3) 0.0233(6) Uani 1 1 d . . .
N2 N 0.9863(4) 1.1503(3) 0.2940(3) 0.0179(6) Uani 1 1 d . . .
C1 C 0.4527(4) 0.7643(4) 0.3287(3) 0.0140(6) Uani 1 1 d . . .
H1 H 0.4081 0.8320 0.2907 0.017 Uiso 1 1 calc R . .
C2 C 0.5968(4) 0.8585(4) 0.4492(3) 0.0139(6) Uani 1 1 d . . .
H2 H 0.6049 0.9663 0.4736 0.017 Uiso 1 1 calc R . .
C3 C 0.7141(4) 0.8156(4) 0.3837(3) 0.0135(6) Uani 1 1 d . . .
H3 H 0.7816 0.7614 0.4226 0.016 Uiso 1 1 calc R . .
C4 C 0.5675(4) 0.7034(4) 0.2696(3) 0.0138(6) Uani 1 1 d . . .
H4 H 0.5613 0.6003 0.2684 0.017 Uiso 1 1 calc R . .
C5 C 0.3198(4) 0.6485(4) 0.3325(3) 0.0162(6) Uani 1 1 d . . .
C6 C 0.5990(4) 0.7975(4) 0.5506(3) 0.0148(6) Uani 1 1 d . . .
C7 C 0.4533(5) 0.7697(6) -0.0301(4) 0.0351(10) Uani 1 1 d . . .
H7 H 0.3800 0.8092 -0.0727 0.042 Uiso 1 1 calc R . .
C8 C 0.4548(5) 0.7706(5) 0.0834(4) 0.0311(9) Uani 1 1 d . . .
H8 H 0.3851 0.8120 0.1158 0.037 Uiso 1 1 calc R . .
C9 C 0.5601(4) 0.7097(4) 0.1477(3) 0.0162(6) Uani 1 1 d . . .
C10 C 0.6629(4) 0.6520(4) 0.0950(3) 0.0195(7) Uani 1 1 d . . .
H10 H 0.7363 0.6105 0.1351 0.023 Uiso 1 1 calc R . .
C11 C 0.6550(4) 0.6569(4) -0.0177(3) 0.0224(7) Uani 1 1 d . . .
H11 H 0.7247 0.6179 -0.0516 0.027 Uiso 1 1 calc R . .
C12 C 0.8532(4) 1.1661(4) 0.3151(3) 0.0199(7) Uani 1 1 d . . .
H12 H 0.8199 1.2505 0.3087 0.024 Uiso 1 1 calc R . .
C13 C 0.7617(4) 1.0632(4) 0.3462(3) 0.0188(7) Uani 1 1 d . . .
H13 H 0.6693 1.0788 0.3592 0.023 Uiso 1 1 calc R . .
C14 C 0.8097(4) 0.9371(4) 0.3575(3) 0.0148(6) Uani 1 1 d . . .
C15 C 0.9480(4) 0.9202(4) 0.3348(3) 0.0160(6) Uani 1 1 d . . .
H15 H 0.9840 0.8370 0.3408 0.019 Uiso 1 1 calc R . .
C16 C 1.0319(4) 1.0267(4) 0.3032(3) 0.0177(7) Uani 1 1 d . . .
H16 H 1.1234 1.0126 0.2878 0.021 Uiso 1 1 calc R . .
O1W O 0.7162(3) 0.4492(3) 0.4170(3) 0.0221(5) Uani 1 1 d . . .
H1W H 0.685(7) 0.508(6) 0.445(5) 0.034(15) Uiso 1 1 d . . .
H2W H 0.728(6) 0.404(6) 0.459(5) 0.026(13) Uiso 1 1 d . . .
O2W O 0.9258(4) 0.5280(3) 0.2978(3) 0.0267(6) Uani 1 1 d . . .
H2WA H 1.015(8) 0.580(7) 0.338(6) 0.054(18) Uiso 1 1 d . . .
H2WB H 0.882(7) 0.517(6) 0.342(5) 0.042(16) Uiso 1 1 d . . .
O1S O 1.0267(15) 0.5713(19) 0.0408(14) 0.123(5) Uani 0.50 1 d PD A -1
H1S H 1.0430 0.6372 0.1051 0.184 Uiso 0.50 1 calc PR A -1
C1S C 0.940(2) 0.425(3) 0.040(2) 0.123(5) Uani 0.50 1 d PD A -1
H1S1 H 0.9780 0.4188 0.1190 0.184 Uiso 0.50 1 calc PR A -1
H1S2 H 0.9567 0.3444 -0.0170 0.184 Uiso 0.50 1 calc PR A -1
H1S3 H 0.8280 0.4181 0.0171 0.184 Uiso 0.50 1 calc PR A -1
O3W O 0.947(2) 1.024(2) -0.0114(13) 0.115(6) Uani 0.50 1 d PU B -1
O4W O 0.8608(16) 1.0485(19) -0.0284(15) 0.096(5) Uani 0.50 1 d PU C -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 0.0000 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
O1 Ag1 N2 178.27(10) . 1_445
O1 Ag1 Ag2 67.34(7) . .
N2 Ag1 Ag2 111.48(8) 1_445 .
N1 Ag2 O4 147.21(11) 2_665 2_666
N1 Ag2 Ag1 105.83(9) 2_665 .
O4 Ag2 Ag1 85.42(6) 2_666 .
C5 O1 Ag1 118.8(2) . .
C6 O4 Ag2 103.6(2) . 2_666
C7 N1 C11 117.2(3) . .
C7 N1 Ag2 120.4(3) . 2_665
C11 N1 Ag2 122.3(2) . 2_665
C12 N2 C16 117.2(3) . .
C12 N2 Ag1 118.9(2) . 1_665
C16 N2 Ag1 123.0(2) . 1_665
C5 C1 C4 116.7(3) . .
C5 C1 C2 118.7(3) . .
C4 C1 C2 90.3(2) . .
C6 C2 C3 115.0(3) . .
C6 C2 C1 112.9(3) . .
C3 C2 C1 89.6(2) . .
C14 C3 C2 117.5(3) . .
C14 C3 C4 113.7(3) . .
C2 C3 C4 89.3(2) . .
C9 C4 C1 120.4(3) . .
C9 C4 C3 117.8(3) . .
C1 C4 C3 89.7(2) . .
O2 C5 O1 125.9(3) . .
O2 C5 C1 118.3(3) . .
O1 C5 C1 115.8(3) . .
O3 C6 O4 123.4(3) . .
O3 C6 C2 119.4(3) . .
O4 C6 C2 117.2(3) . .
N1 C7 C8 123.0(4) . .
C9 C8 C7 119.8(4) . .
C8 C9 C10 117.3(3) . .
C8 C9 C4 123.2(3) . .
C10 C9 C4 119.5(3) . .
C11 C10 C9 119.4(3) . .
N1 C11 C10 123.4(3) . .
N2 C12 C13 123.6(3) . .
C14 C13 C12 119.3(3) . .
C13 C14 C15 117.1(3) . .
C13 C14 C3 123.2(3) . .
C15 C14 C3 119.5(3) . .
C16 C15 C14 120.2(3) . .
N2 C16 C15 122.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.142(2) .
Ag1 N2 2.148(3) 1_445
Ag1 Ag2 3.1088(5) .
Ag2 N1 2.162(3) 2_665
Ag2 O4 2.220(2) 2_666
O1 C5 1.267(4) .
O2 C5 1.252(4) .
O3 C6 1.251(4) .
O4 C6 1.265(4) .
O4 Ag2 2.220(2) 2_666
N1 C7 1.334(5) .
N1 C11 1.338(5) .
N1 Ag2 2.162(3) 2_665
N2 C12 1.336(5) .
N2 C16 1.348(5) .
N2 Ag1 2.148(3) 1_665
C1 C5 1.521(4) .
C1 C4 1.541(4) .
C1 C2 1.576(4) .
C2 C6 1.517(4) .
C2 C3 1.557(4) .
C3 C14 1.501(4) .
C3 C4 1.587(4) .
C4 C9 1.502(4) .
C7 C8 1.391(6) .
C8 C9 1.382(5) .
C9 C10 1.390(5) .
C10 C11 1.384(5) .
C12 C13 1.389(5) .
C13 C14 1.387(5) .
C14 C15 1.394(5) .
C15 C16 1.381(5) .
O1S C1S 1.487(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O3 0.72(6) 1.97(6) 2.696(4) 174(6) .
O1W H2W O2 0.76(5) 2.07(6) 2.822(4) 169(5) 2_666
O2W H2WA O2 0.81(7) 2.05(7) 2.848(4) 167(6) 1_655
O2W H2WB O1W 0.78(6) 2.08(6) 2.846(4) 164(6) .
