#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:27:48 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200915.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_7200915
loop_
_publ_author_name
'Zou, Jian-Ping'
'Zhou, Guo-Wei'
'Zhang, Xing'
'Wang, Ming-Sheng'
'Lu, Ying-Bing'
'Zhou, Wei-Wei'
'Zhang, Zhang-Jing'
'Guo, Guo-Cong'
'Huang, Jin-Shun'
_publ_section_title
;
 A novel heterometal--organic coordination polymer with chelidamic
 acid: nonlinear optical and magnetic properties,
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              972
_journal_paper_doi               10.1039/b900727j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C14 H9 Ag Cu2 N2 O12'
_chemical_formula_sum            'C14 H9 Ag Cu2 N2 O12'
_chemical_formula_weight         632.18
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.2640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4438(3)
_cell_length_b                   10.0791(4)
_cell_length_c                   19.4100(6)
_cell_measurement_reflns_used    3870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2835
_cell_measurement_theta_min      2.1211
_cell_volume                     1650.62(10)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SMART'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5189
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.808
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.700065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Siemens SMART CCD)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+1.1541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2412
_reflns_number_total             2900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900727j.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7200915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.41431(5) 0.72622(3) 0.129132(17) 0.03484(14) Uani 1 1 d . . .
Cu1 Cu 0.87233(6) 1.03583(5) 0.22900(2) 0.02152(15) Uani 1 1 d . . .
Cu2 Cu 0.31772(6) 0.45460(5) 0.03570(2) 0.02573(16) Uani 1 1 d . . .
O1 O 0.1842(4) 0.3614(3) -0.03517(14) 0.0344(8) Uani 1 1 d . . .
O1W O 0.1489(4) 0.6095(4) 0.1160(2) 0.0536(10) Uani 1 1 d D . .
H1WA H 0.115(8) 0.565(5) 0.151(3) 0.080 Uiso 1 1 d D . .
H1WB H 0.097(8) 0.682(4) 0.125(3) 0.080 Uiso 1 1 d D . .
O2 O 0.0453(4) 0.1754(3) -0.05234(16) 0.0384(8) Uani 1 1 d . . .
O2W O 0.7142(4) 1.1318(3) 0.30754(16) 0.0363(8) Uani 1 1 d D . .
H2WA H 0.708(7) 1.2144(19) 0.308(2) 0.054 Uiso 1 1 d D . .
H2WB H 0.691(7) 1.105(4) 0.3466(15) 0.054 Uiso 1 1 d D . .
O3 O 0.5352(4) 0.3893(3) 0.22201(13) 0.0261(6) Uani 1 1 d . . .
O4 O 0.4619(3) 0.4874(3) 0.12244(13) 0.0237(6) Uani 1 1 d . . .
O5 O 0.2488(4) -0.0656(3) 0.17648(14) 0.0303(7) Uani 1 1 d . . .
H5A H 0.3062 -0.0703 0.2115 0.045 Uiso 1 1 calc R . .
O6 O 0.5637(4) 0.8959(3) 0.08539(14) 0.0295(7) Uani 1 1 d . . .
O7 O 0.7196(4) 0.9104(3) 0.18103(13) 0.0268(7) Uani 1 1 d . . .
O8 O 1.0726(3) 1.3989(3) 0.20690(13) 0.0246(6) Uani 1 1 d . . .
O9 O 1.0226(3) 1.1956(3) 0.24607(13) 0.0230(6) Uani 1 1 d . . .
O10 O 0.6378(3) 1.3754(3) -0.00249(13) 0.0250(6) Uani 1 1 d . . .
N1 N 0.2997(4) 0.2892(3) 0.08075(16) 0.0200(7) Uani 1 1 d . . .
N2 N 0.8179(4) 1.1423(3) 0.15190(16) 0.0190(7) Uani 1 1 d . . .
C1 C 0.2103(5) 0.1945(4) 0.05051(19) 0.0200(8) Uani 1 1 d . . .
C2 C 0.1915(5) 0.0726(4) 0.0817(2) 0.0236(9) Uani 1 1 d . . .
H2A H 0.1297 0.0063 0.0608 0.028 Uiso 1 1 calc R . .
C3 C 0.2691(5) 0.0527(4) 0.1460(2) 0.0216(8) Uani 1 1 d . . .
C4 C 0.3613(5) 0.1523(4) 0.17682(19) 0.0208(8) Uani 1 1 d . . .
H4A H 0.4130 0.1396 0.2195 0.025 Uiso 1 1 calc R . .
C5 C 0.3732(5) 0.2698(4) 0.14199(19) 0.0185(8) Uani 1 1 d . . .
C6 C 0.1388(5) 0.2435(4) -0.0180(2) 0.0267(9) Uani 1 1 d . . .
C7 C 0.4644(5) 0.3916(4) 0.16431(18) 0.0194(8) Uani 1 1 d . . .
C8 C 0.7118(5) 1.0937(4) 0.10557(19) 0.0176(8) Uani 1 1 d . . .
C9 C 0.6555(5) 1.1683(4) 0.05066(18) 0.0196(8) Uani 1 1 d . . .
H9A H 0.5843 1.1324 0.0180 0.023 Uiso 1 1 calc R . .
C10 C 0.7080(5) 1.3005(4) 0.04486(18) 0.0202(8) Uani 1 1 d . . .
C11 C 0.8285(5) 1.3460(4) 0.09233(19) 0.0198(8) Uani 1 1 d . . .
H11A H 0.8727 1.4299 0.0876 0.024 Uiso 1 1 calc R . .
C12 C 0.8787(5) 1.2634(4) 0.14545(19) 0.0184(8) Uani 1 1 d . . .
C13 C 0.6592(5) 0.9550(4) 0.12420(19) 0.0212(9) Uani 1 1 d . . .
C14 C 1.0016(5) 1.2916(4) 0.20370(19) 0.0188(8) 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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O6 Ag1 O4 128.09(11) . . ?
O6 Ag1 O9 110.63(9) . 2_645 ?
O4 Ag1 O9 84.27(9) . 2_645 ?
O6 Ag1 O1W 143.25(11) . . ?
O4 Ag1 O1W 71.60(12) . . ?
O9 Ag1 O1W 101.27(11) 2_645 . ?
N2 Cu1 O3 156.88(13) . 2_655 ?
N2 Cu1 O7 81.84(12) . . ?
O3 Cu1 O7 89.22(11) 2_655 . ?
N2 Cu1 O9 79.20(12) . . ?
O3 Cu1 O9 106.67(11) 2_655 . ?
O7 Cu1 O9 160.52(10) . . ?
N2 Cu1 O2W 99.13(13) . . ?
O3 Cu1 O2W 103.53(12) 2_655 . ?
O7 Cu1 O2W 101.22(13) . . ?
O9 Cu1 O2W 86.24(12) . . ?
O10 Cu2 N1 170.35(12) 3_675 . ?
O10 Cu2 O1 108.13(11) 3_675 . ?
N1 Cu2 O1 81.31(12) . . ?
O10 Cu2 O4 90.84(11) 3_675 . ?
N1 Cu2 O4 79.61(12) . . ?
O1 Cu2 O4 160.58(11) . . ?
C6 O1 Cu2 115.0(2) . . ?
Ag1 O1W H1WA 118(5) . . ?
Ag1 O1W H1WB 92(5) . . ?
H1WA O1W H1WB 96(5) . . ?
Cu1 O2W H2WA 118(4) . . ?
Cu1 O2W H2WB 129(4) . . ?
H2WA O2W H2WB 107(3) . . ?
C7 O3 Cu1 127.2(3) . 2_645 ?
C7 O4 Cu2 113.4(2) . . ?
C7 O4 Ag1 135.9(2) . . ?
Cu2 O4 Ag1 96.20(10) . . ?
C3 O5 H5A 109.5 . . ?
C13 O6 Ag1 119.1(2) . . ?
C13 O7 Cu1 113.9(2) . . ?
C14 O9 Cu1 114.7(2) . . ?
C14 O9 Ag1 123.6(2) . 2_655 ?
Cu1 O9 Ag1 111.10(11) . 2_655 ?
C10 O10 Cu2 132.5(3) . 3_675 ?
C5 N1 C1 121.4(3) . . ?
C5 N1 Cu2 119.9(3) . . ?
C1 N1 Cu2 118.7(3) . . ?
C12 N2 C8 121.5(3) . . ?
C12 N2 Cu1 120.9(2) . . ?
C8 N2 Cu1 117.5(3) . . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 C6 110.5(3) . . ?
C2 C1 C6 128.5(3) . . ?
C1 C2 C3 117.4(4) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
O5 C3 C4 122.0(4) . . ?
O5 C3 C2 117.1(3) . . ?
C4 C3 C2 120.9(4) . . ?
C5 C4 C3 117.6(4) . . ?
C5 C4 H4A 121.2 . . ?
C3 C4 H4A 121.2 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C7 110.6(3) . . ?
C4 C5 C7 127.6(3) . . ?
O2 C6 O1 124.4(4) . . ?
O2 C6 C1 121.3(4) . . ?
O1 C6 C1 114.3(3) . . ?
O3 C7 O4 125.9(4) . . ?
O3 C7 C5 117.7(3) . . ?
O4 C7 C5 116.4(3) . . ?
N2 C8 C9 121.5(3) . . ?
N2 C8 C13 111.9(3) . . ?
C9 C8 C13 126.5(3) . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
O10 C10 C9 117.7(3) . . ?
O10 C10 C11 124.1(3) . . ?
C9 C10 C11 118.2(3) . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
N2 C12 C11 121.0(3) . . ?
N2 C12 C14 110.7(3) . . ?
C11 C12 C14 128.3(3) . . ?
O6 C13 O7 125.8(4) . . ?
O6 C13 C8 119.4(3) . . ?
O7 C13 C8 114.8(3) . . ?
O8 C14 O9 125.1(3) . . ?
O8 C14 C12 120.8(3) . . ?
O9 C14 C12 114.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O6 2.306(3) . ?
Ag1 O4 2.445(3) . ?
Ag1 O9 2.479(3) 2_645 ?
Ag1 O1W 2.535(4) . ?
Cu1 N2 1.884(3) . ?
Cu1 O3 1.907(3) 2_655 ?
Cu1 O7 2.008(3) . ?
Cu1 O9 2.069(3) . ?
Cu1 O2W 2.281(3) . ?
Cu2 O10 1.874(3) 3_675 ?
Cu2 N1 1.891(3) . ?
Cu2 O1 1.981(3) . ?
Cu2 O4 2.065(3) . ?
O1 C6 1.296(5) . ?
O1W H1WA 0.86(3) . ?
O1W H1WB 0.87(3) . ?
O2 C6 1.224(5) . ?
O2W H2WA 0.834(19) . ?
O2W H2WB 0.837(19) . ?
O3 C7 1.249(4) . ?
O3 Cu1 1.907(3) 2_645 ?
O4 C7 1.261(5) . ?
O5 C3 1.345(5) . ?
O5 H5A 0.8200 . ?
O6 C13 1.235(5) . ?
O7 C13 1.279(5) . ?
O8 C14 1.237(5) . ?
O9 C14 1.277(5) . ?
O9 Ag1 2.479(3) 2_655 ?
O10 C10 1.313(5) . ?
O10 Cu2 1.874(3) 3_675 ?
N1 C5 1.334(5) . ?
N1 C1 1.338(5) . ?
N2 C12 1.333(5) . ?
N2 C8 1.337(5) . ?
C1 C2 1.382(5) . ?
C1 C6 1.521(5) . ?
C2 C3 1.402(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.391(5) . ?
C4 C5 1.369(5) . ?
C4 H4A 0.9300 . ?
C5 C7 1.504(5) . ?
C8 C9 1.374(5) . ?
C8 C13 1.514(5) . ?
C9 C10 1.410(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.421(5) . ?
C11 C12 1.378(5) . ?
C11 H11A 0.9300 . ?
C12 C14 1.531(5) . ?
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 H1WA O8 0.86(3) 2.04(3) 2.850(5) 156(6) 1_445
O1W H1WB O2 0.87(3) 2.32(5) 2.959(5) 131(6) 3_565
O2W H2WA O7 0.834(19) 2.08(3) 2.870(4) 159(6) 2_655
O5 H5A O8 0.82 1.88 2.694(4) 173.2 2_635
