#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220003.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_7220003
loop_
_publ_author_name
'Lin, Xiao-Ming'
'Ding, Yu-Jia'
'Liang, Shui-Mei'
'Ge, Si-Xiao'
'Wei, Lei-Ming'
'Xie, Ji-Qing'
'Zhang, Gang'
'Cai, Yue-Peng'
_publ_section_title
;
 Two series of Ln(iii)--Ag(i) heterometallic--organic frameworks
 constructed from isonicotinate and 2,2′-biphenyldicarboxylate:
 synthesis, structure and photoluminescence properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3800
_journal_paper_doi               10.1039/C5CE00478K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C40 H28 Ag N2 O14 Yb2, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H32 Ag N3 O19 Yb2'
_chemical_formula_weight         1312.64
_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
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.7380(10)
_cell_angle_beta                 107.7370(10)
_cell_angle_gamma                90.5010(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8785(9)
_cell_length_b                   10.0812(10)
_cell_length_c                   13.9267(14)
_cell_measurement_reflns_used    3402
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.38
_cell_volume                     1174.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6079
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  0.6653
_exptl_absorpt_correction_T_min  0.4707
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.733
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+14.2946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                3779
_reflns_number_total             4155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00478k2.cif
_cod_data_source_block           Yb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219998--7220003.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220003
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
Yb1 Yb 0.27289(4) 0.47802(4) 0.46164(3) 0.02269(15) Uani 1 1 d . . .
Ag1 Ag 0.5000 1.0000 0.0000 0.0772(5) Uani 1 2 d S . .
C1 C 0.4768(10) 0.6365(9) 0.3400(7) 0.0248(18) Uani 1 1 d . . .
C2 C 0.4755(11) 0.7208(9) 0.2587(7) 0.0267(18) Uani 1 1 d . . .
C3 C 0.3426(12) 0.7869(11) 0.2108(8) 0.041(2) Uani 1 1 d . . .
H3A H 0.2489 0.7773 0.2266 0.049 Uiso 1 1 calc R . .
C4 C 0.3517(14) 0.8657(12) 0.1407(9) 0.050(3) Uani 1 1 d . . .
H4A H 0.2619 0.9091 0.1091 0.060 Uiso 1 1 calc R . .
C5 C 0.6083(15) 0.8207(12) 0.1613(9) 0.051(3) Uani 1 1 d . . .
H5A H 0.7006 0.8321 0.1443 0.061 Uiso 1 1 calc R . .
C6 C 0.6090(12) 0.7394(11) 0.2330(8) 0.042(2) Uani 1 1 d . . .
H6A H 0.7004 0.6973 0.2637 0.050 Uiso 1 1 calc R . .
C7 C 0.4354(10) 0.3135(8) 0.3523(7) 0.0249(18) Uani 1 1 d . . .
C8 C 0.5222(10) 0.2726(10) 0.2770(7) 0.030(2) Uani 1 1 d . . .
C9 C 0.4700(14) 0.3267(12) 0.1850(8) 0.044(3) Uani 1 1 d . . .
H9A H 0.3767 0.3719 0.1687 0.053 Uiso 1 1 calc R . .
C10 C 0.5622(16) 0.3109(14) 0.1185(9) 0.056(3) Uani 1 1 d . . .
H10A H 0.5304 0.3462 0.0575 0.068 Uiso 1 1 calc R . .
C11 C 0.6969(16) 0.2444(14) 0.1433(9) 0.059(3) Uani 1 1 d . . .
H11A H 0.7588 0.2367 0.0998 0.071 Uiso 1 1 calc R . .
C12 C 0.7441(13) 0.1881(12) 0.2312(8) 0.046(3) Uani 1 1 d . . .
H12A H 0.8348 0.1394 0.2446 0.055 Uiso 1 1 calc R . .
C13 C 0.6600(10) 0.2019(9) 0.3006(7) 0.030(2) Uani 1 1 d . . .
C14 C 0.7179(11) 0.1428(9) 0.3979(8) 0.032(2) Uani 1 1 d . . .
C15 C 0.6374(13) 0.0352(10) 0.4148(9) 0.043(3) Uani 1 1 d . . .
H15A H 0.5414 0.0030 0.3672 0.051 Uiso 1 1 calc R . .
C16 C 0.6951(14) -0.0253(10) 0.4998(11) 0.052(3) Uani 1 1 d . . .
H16A H 0.6389 -0.0979 0.5096 0.063 Uiso 1 1 calc R . .
C17 C 0.8400(14) 0.0228(11) 0.5722(10) 0.049(3) Uani 1 1 d . . .
H17A H 0.8799 -0.0172 0.6306 0.059 Uiso 1 1 calc R . .
C18 C 0.9225(12) 0.1297(10) 0.5562(9) 0.038(2) Uani 1 1 d . . .
H18A H 1.0188 0.1615 0.6037 0.046 Uiso 1 1 calc R . .
C19 C 0.8625(10) 0.1899(9) 0.4696(7) 0.0273(19) Uani 1 1 d . . .
C20 C 0.9462(10) 0.3110(8) 0.4544(6) 0.0236(18) Uani 1 1 d . . .
N1 N 0.4815(12) 0.8841(9) 0.1150(7) 0.045(2) Uani 1 1 d . . .
O1 O 0.3474(7) 0.6004(6) 0.3503(5) 0.0281(13) Uani 1 1 d . . .
O1W O 0.0394(7) 0.5335(7) 0.3410(5) 0.0352(15) Uani 1 1 d U . .
H1WB H -0.0408 0.4831 0.3357 0.042 Uiso 1 1 d R . .
H1WA H 0.0379 0.6111 0.3733 0.042 Uiso 1 1 d R . .
O2 O 0.6116(7) 0.6100(7) 0.3928(5) 0.0317(14) Uani 1 1 d . . .
O2W O 0.9190(15) 0.8225(13) 0.8690(10) 0.035(3) Uani 0.50 1 d PU . .
H2WA H 0.8362 0.8092 0.8176 0.042 Uiso 0.50 1 d PR . .
H2WB H 0.9992 0.8535 0.8565 0.042 Uiso 0.50 1 d PR . .
O3 O 0.2874(7) 0.3037(7) 0.3251(5) 0.0338(15) Uani 1 1 d . . .
O3W O 0.126(2) 0.0677(19) 0.9403(14) 0.064(5) Uani 0.50 1 d PU . .
H3WA H 0.0981 0.1240 0.8987 0.077 Uiso 0.50 1 d PR . .
H3WB H 0.2218 0.0504 0.9475 0.077 Uiso 0.50 1 d PR . .
O4 O 0.5116(7) 0.3684(6) 0.4404(4) 0.0232(12) Uani 1 1 d . . .
O5 O 1.0881(7) 0.3100(6) 0.4600(5) 0.0274(13) Uani 1 1 d . . .
O6 O 0.8610(7) 0.4127(6) 0.4367(5) 0.0247(13) Uani 1 1 d . . .
N2 N 0.9400(18) 0.5663(19) 0.0607(13) 0.078(4) Uani 0.50 1 d PDU A 1
O7 O 0.875(3) 0.471(2) 0.0298(16) 0.098(4) Uani 0.50 1 d PDU . 1
O8 O 0.946(2) 0.6263(19) 0.1480(12) 0.073(4) Uani 0.50 1 d PDU A 1
O9 O 1.007(3) 0.617(2) 0.0095(15) 0.095(4) Uani 0.50 1 d PDU . 1
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'
Yb Yb -0.3850 5.5486 '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
O2 Yb1 O6 81.0(2) 2_666 2_666
O2 Yb1 O5 76.3(2) 2_666 1_455
O6 Yb1 O5 78.4(2) 2_666 1_455
O2 Yb1 O1 138.8(2) 2_666 .
O6 Yb1 O1 117.3(2) 2_666 .
O5 Yb1 O1 140.5(2) 1_455 .
O2 Yb1 O1W 148.7(2) 2_666 .
O6 Yb1 O1W 77.7(2) 2_666 .
O5 Yb1 O1W 77.1(2) 1_455 .
O1 Yb1 O1W 72.1(2) . .
O2 Yb1 O4 74.1(2) 2_666 2_666
O6 Yb1 O4 84.4(2) 2_666 2_666
O5 Yb1 O4 147.8(2) 1_455 2_666
O1 Yb1 O4 71.7(2) . 2_666
O1W Yb1 O4 125.6(2) . 2_666
O2 Yb1 O3 104.4(2) 2_666 .
O6 Yb1 O3 151.5(2) 2_666 .
O5 Yb1 O3 75.9(2) 1_455 .
O1 Yb1 O3 77.2(2) . .
O1W Yb1 O3 84.8(2) . .
O4 Yb1 O3 124.0(2) 2_666 .
O2 Yb1 O4 73.2(2) 2_666 .
O6 Yb1 O4 150.7(2) 2_666 .
O5 Yb1 O4 107.95(19) 1_455 .
O1 Yb1 O4 76.5(2) . .
O1W Yb1 O4 131.5(2) . .
O4 Yb1 O4 75.5(2) 2_666 .
O3 Yb1 O4 52.4(2) . .
O2 Yb1 C7 92.3(2) 2_666 .
O6 Yb1 C7 171.8(2) 2_666 .
O5 Yb1 C7 95.5(2) 1_455 .
O1 Yb1 C7 70.8(2) . .
O1W Yb1 C7 106.5(2) . .
O4 Yb1 C7 98.3(2) 2_666 .
O3 Yb1 C7 26.5(2) . .
O4 Yb1 C7 26.6(2) . .
O2 Yb1 Yb1 69.17(15) 2_666 2_666
O6 Yb1 Yb1 120.07(15) 2_666 2_666
O5 Yb1 Yb1 136.34(14) 1_455 2_666
O1 Yb1 Yb1 69.78(14) . 2_666
O1W Yb1 Yb1 141.92(16) . 2_666
O4 Yb1 Yb1 38.52(13) 2_666 2_666
O3 Yb1 Yb1 87.38(15) . 2_666
O4 Yb1 Yb1 36.93(13) . 2_666
C7 Yb1 Yb1 60.94(18) . 2_666
O2 Yb1 H1WA 143.4 2_666 .
O6 Yb1 H1WA 63.5 2_666 .
O5 Yb1 H1WA 87.5 1_455 .
O1 Yb1 H1WA 71.1 . .
O1W Yb1 H1WA 19.3 . .
O4 Yb1 H1WA 109.0 2_666 .
O3 Yb1 H1WA 103.1 . .
O4 Yb1 H1WA 143.4 . .
C7 Yb1 H1WA 122.2 . .
Yb1 Yb1 H1WA 135.9 2_666 .
N1 Ag1 N1 179.999(1) . 2_675
O2 C1 O1 126.0(8) . .
O2 C1 C2 114.9(8) . .
O1 C1 C2 119.1(8) . .
C6 C2 C3 117.8(9) . .
C6 C2 C1 120.0(8) . .
C3 C2 C1 122.2(8) . .
C4 C3 C2 119.0(10) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
N1 C4 C3 123.6(10) . .
N1 C4 H4A 118.2 . .
C3 C4 H4A 118.2 . .
N1 C5 C6 123.0(10) . .
N1 C5 H5A 118.5 . .
C6 C5 H5A 118.5 . .
C5 C6 C2 119.5(10) . .
C5 C6 H6A 120.2 . .
C2 C6 H6A 120.2 . .
O3 C7 O4 120.2(8) . .
O3 C7 C8 120.3(8) . .
O4 C7 C8 119.3(7) . .
O3 C7 Yb1 60.6(4) . .
O4 C7 Yb1 62.1(4) . .
C8 C7 Yb1 158.6(6) . .
C13 C8 C9 120.9(9) . .
C13 C8 C7 122.8(8) . .
C9 C8 C7 115.6(9) . .
C10 C9 C8 118.5(10) . .
C10 C9 H9A 120.8 . .
C8 C9 H9A 120.8 . .
C11 C10 C9 120.0(11) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 121.2(11) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C11 C12 C13 121.6(11) . .
C11 C12 H12A 119.2 . .
C13 C12 H12A 119.2 . .
C12 C13 C8 117.7(10) . .
C12 C13 C14 120.3(9) . .
C8 C13 C14 122.0(8) . .
C15 C14 C19 118.7(10) . .
C15 C14 C13 121.3(9) . .
C19 C14 C13 119.8(8) . .
C16 C15 C14 121.7(11) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C15 C16 C17 119.5(10) . .
C15 C16 H16A 120.2 . .
C17 C16 H16A 120.2 . .
C18 C17 C16 119.6(11) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
C17 C18 C19 120.2(11) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C14 C19 C18 120.3(9) . .
C14 C19 C20 119.0(8) . .
C18 C19 C20 120.7(9) . .
O5 C20 O6 124.1(8) . .
O5 C20 C19 120.6(7) . .
O6 C20 C19 115.3(7) . .
C4 N1 C5 117.0(9) . .
C4 N1 Ag1 125.3(7) . .
C5 N1 Ag1 117.6(7) . .
C1 O1 Yb1 135.2(5) . .
Yb1 O1W H1WB 113.1 . .
Yb1 O1W H1WA 94.1 . .
H1WB O1W H1WA 112.8 . .
C1 O2 Yb1 139.2(6) . 2_666
H2WA O2W H2WB 114.1 . .
C7 O3 Yb1 92.9(5) . .
H3WA O3W H3WB 108.9 . .
C7 O4 Yb1 144.9(5) . 2_666
C7 O4 Yb1 91.3(5) . .
Yb1 O4 Yb1 104.5(2) 2_666 .
C20 O5 Yb1 132.7(5) . 1_655
C20 O6 Yb1 127.0(5) . 2_666
O7 N2 O9 118.6(19) . .
O7 N2 O8 121.8(18) . .
O9 N2 O8 119.6(17) . .
N2 O7 O9 104.4(19) . 2_765
N2 O9 O7 116.4(18) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2 2.277(6) 2_666
Yb1 O6 2.294(6) 2_666
Yb1 O5 2.341(6) 1_455
Yb1 O1 2.342(6) .
Yb1 O1W 2.363(6) .
Yb1 O4 2.390(6) 2_666
Yb1 O3 2.444(6) .
Yb1 O4 2.477(6) .
Yb1 C7 2.802(9) .
Yb1 Yb1 3.8494(8) 2_666
Yb1 H1WA 2.5679 .
Ag1 N1 2.149(8) .
Ag1 N1 2.149(8) 2_675
C1 O2 1.251(10) .
C1 O1 1.257(10) .
C1 C2 1.503(12) .
C2 C6 1.357(13) .
C2 C3 1.390(14) .
C3 C4 1.359(14) .
C3 H3A 0.9300 .
C4 N1 1.325(15) .
C4 H4A 0.9300 .
C5 N1 1.331(15) .
C5 C6 1.373(14) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O3 1.251(11) .
C7 O4 1.255(10) .
C7 C8 1.499(12) .
C8 C13 1.395(13) .
C8 C9 1.409(14) .
C9 C10 1.406(16) .
C9 H9A 0.9300 .
C10 C11 1.351(19) .
C10 H10A 0.9300 .
C11 C12 1.369(18) .
C11 H11A 0.9300 .
C12 C13 1.385(13) .
C12 H12A 0.9300 .
C13 C14 1.501(14) .
C14 C15 1.379(14) .
C14 C19 1.397(14) .
C15 C16 1.365(17) .
C15 H15A 0.9300 .
C16 C17 1.405(18) .
C16 H16A 0.9300 .
C17 C18 1.378(15) .
C17 H17A 0.9300 .
C18 C19 1.385(14) .
C18 H18A 0.9300 .
C19 C20 1.496(12) .
C20 O5 1.238(10) .
C20 O6 1.285(10) .
O1W H1WB 0.8500 .
O1W H1WA 0.8500 .
O2 Yb1 2.277(6) 2_666
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8499 .
O3W H3WB 0.8500 .
O4 Yb1 2.390(6) 2_666
O5 Yb1 2.341(6) 1_655
O6 Yb1 2.294(6) 2_666
N2 O7 1.083(16) .
N2 O9 1.218(16) .
N2 O8 1.268(16) .
O7 O9 1.55(3) 2_765
O9 O7 1.55(3) 2_765
