#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220002.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_7220002
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 Ho2 N2 O14, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H32 Ag Ho2 N3 O19'
_chemical_formula_weight         1296.42
_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                97.7390(10)
_cell_angle_beta                 107.7370(10)
_cell_angle_gamma                90.5020(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8816(9)
_cell_length_b                   10.0846(10)
_cell_length_c                   13.9316(14)
_cell_measurement_reflns_used    3605
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.38
_cell_volume                     1176.0(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0405
_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            6083
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.431
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+11.9508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                3788
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00478k2.cif
_cod_data_source_block           Ho
_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               7220002
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
Ho1 Ho 0.27289(4) 0.47801(3) 0.46164(3) 0.02222(14) Uani 1 1 d . . .
Ag1 Ag 0.5000 0.0000 1.0000 0.0823(5) Uani 1 2 d S . .
C1 C 0.5234(9) 0.3637(8) 0.6598(6) 0.0276(17) Uani 1 1 d . . .
C2 C 0.5250(10) 0.2791(8) 0.7414(6) 0.0301(18) Uani 1 1 d . . .
C3 C 0.3907(12) 0.2604(11) 0.7668(8) 0.046(2) Uani 1 1 d . . .
H3A H 0.2993 0.3023 0.7360 0.056 Uiso 1 1 calc R . .
C4 C 0.3917(14) 0.1787(12) 0.8388(8) 0.055(3) Uani 1 1 d . . .
H4A H 0.2994 0.1670 0.8557 0.066 Uiso 1 1 calc R . .
C5 C 0.6486(14) 0.1342(11) 0.8594(8) 0.054(3) Uani 1 1 d . . .
H5A H 0.7383 0.0908 0.8910 0.065 Uiso 1 1 calc R . .
C6 C 0.6574(12) 0.2133(11) 0.7891(8) 0.045(2) Uani 1 1 d . . .
H6A H 0.7511 0.2231 0.7734 0.055 Uiso 1 1 calc R . .
C7 C 0.5644(9) 0.6866(8) 0.6479(6) 0.0286(17) Uani 1 1 d . . .
C8 C 0.4778(10) 0.7275(9) 0.7230(6) 0.0342(19) Uani 1 1 d . . .
C9 C 0.5300(13) 0.6735(11) 0.8149(7) 0.048(2) Uani 1 1 d . . .
H9A H 0.6234 0.6286 0.8311 0.058 Uiso 1 1 calc R . .
C10 C 0.4385(15) 0.6888(14) 0.8816(8) 0.062(3) Uani 1 1 d . . .
H10A H 0.4703 0.6533 0.9425 0.074 Uiso 1 1 calc R . .
C11 C 0.3024(14) 0.7561(13) 0.8563(9) 0.062(3) Uani 1 1 d . . .
H11A H 0.2405 0.7642 0.8998 0.075 Uiso 1 1 calc R . .
C12 C 0.2556(12) 0.8116(11) 0.7688(8) 0.050(3) Uani 1 1 d . . .
H12A H 0.1645 0.8598 0.7551 0.060 Uiso 1 1 calc R . .
C13 C 0.3401(10) 0.7981(9) 0.6993(7) 0.0335(19) Uani 1 1 d . . .
C14 C 0.2819(10) 0.8569(8) 0.6021(7) 0.036(2) Uani 1 1 d . . .
C15 C 0.3623(12) 0.9648(9) 0.5851(9) 0.046(2) Uani 1 1 d . . .
H15A H 0.4582 0.9972 0.6328 0.056 Uiso 1 1 calc R . .
C16 C 0.3047(13) 1.0249(10) 0.5004(10) 0.055(3) Uani 1 1 d . . .
H16A H 0.3609 1.0976 0.4907 0.066 Uiso 1 1 calc R . .
C17 C 0.1606(13) 0.9769(10) 0.4278(10) 0.054(3) Uani 1 1 d . . .
H17A H 0.1213 1.0167 0.3692 0.065 Uiso 1 1 calc R . .
C18 C 0.0770(11) 0.8701(9) 0.4436(8) 0.042(2) Uani 1 1 d . . .
H18A H -0.0194 0.8384 0.3963 0.051 Uiso 1 1 calc R . .
C19 C 0.1376(10) 0.8102(8) 0.5304(7) 0.0311(18) Uani 1 1 d . . .
C20 C 0.0541(9) 0.6888(8) 0.5455(6) 0.0269(17) Uani 1 1 d . . .
N1 N 0.5184(11) 0.1157(9) 0.8851(6) 0.049(2) Uani 1 1 d . . .
O1 O 0.3882(7) 0.3899(6) 0.6073(4) 0.0357(14) Uani 1 1 d . . .
O2 O 0.6526(6) 0.3993(6) 0.6497(4) 0.0318(13) Uani 1 1 d . . .
O3 O 0.4884(6) 0.6316(5) 0.5595(4) 0.0271(12) Uani 1 1 d . . .
O4 O 0.7127(7) 0.6962(6) 0.6750(5) 0.0380(14) Uani 1 1 d . . .
O5 O 0.1387(6) 0.5875(5) 0.5631(4) 0.0286(12) Uani 1 1 d . . .
O6 O -0.0882(6) 0.6899(5) 0.5401(5) 0.0315(13) Uani 1 1 d . . .
O1W O 0.0394(7) 0.5348(7) 0.3423(5) 0.0417(16) Uani 1 1 d . . .
H1WB H -0.0407 0.4839 0.3362 0.050 Uiso 1 1 d R . .
H1WC H 0.0506 0.5392 0.2843 0.050 Uiso 1 1 d R . .
O2W O 0.9206(13) 0.8236(14) 0.8687(9) 0.047(4) Uani 0.50 1 d P . .
H2WA H 0.9246 0.7905 0.8101 0.057 Uiso 0.50 1 d PR . .
H2WB H 0.8258 0.8441 0.8623 0.057 Uiso 0.50 1 d PR . .
O3W O 0.874(2) 0.9321(18) 0.0602(13) 0.076(6) Uani 0.50 1 d P . .
H3WA H 0.9008 0.8768 0.1027 0.091 Uiso 0.50 1 d PR . .
H3WB H 0.7782 0.9497 0.0517 0.091 Uiso 0.50 1 d PR . .
N2 N 0.9438(16) 0.5698(19) 0.0629(13) 0.087(4) Uani 0.50 1 d PDU A 1
O7 O 0.895(3) 0.4742(19) 0.0328(15) 0.105(5) Uani 0.50 1 d PDU . 1
O8 O 0.947(2) 0.6296(18) 0.1502(10) 0.074(4) Uani 0.50 1 d PDU A 1
O9 O 1.003(3) 0.628(2) 0.0098(15) 0.105(5) 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'
Ho Ho -0.2175 4.6783 '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 Ho1 O5 81.1(2) . .
O1 Ho1 O6 76.3(2) . 2_566
O5 Ho1 O6 78.47(19) . 2_566
O1 Ho1 O2 138.8(2) . 2_666
O5 Ho1 O2 117.2(2) . 2_666
O6 Ho1 O2 140.5(2) 2_566 2_666
O1 Ho1 O1W 148.5(2) . .
O5 Ho1 O1W 77.1(2) . .
O6 Ho1 O1W 77.2(2) 2_566 .
O2 Ho1 O1W 72.3(2) 2_666 .
O1 Ho1 O3 74.2(2) . .
O5 Ho1 O3 84.48(19) . .
O6 Ho1 O3 147.8(2) 2_566 .
O2 Ho1 O3 71.65(19) 2_666 .
O1W Ho1 O3 125.3(2) . .
O1 Ho1 O4 104.4(2) . 2_666
O5 Ho1 O4 151.5(2) . 2_666
O6 Ho1 O4 75.9(2) 2_566 2_666
O2 Ho1 O4 77.2(2) 2_666 2_666
O1W Ho1 O4 85.3(2) . 2_666
O3 Ho1 O4 124.01(19) . 2_666
O1 Ho1 O3 73.20(19) . 2_666
O5 Ho1 O3 150.76(19) . 2_666
O6 Ho1 O3 107.94(18) 2_566 2_666
O2 Ho1 O3 76.51(19) 2_666 2_666
O1W Ho1 O3 131.9(2) . 2_666
O3 Ho1 O3 75.4(2) . 2_666
O4 Ho1 O3 52.41(18) 2_666 2_666
O1 Ho1 C7 92.3(2) . 2_666
O5 Ho1 C7 171.9(2) . 2_666
O6 Ho1 C7 95.5(2) 2_566 2_666
O2 Ho1 C7 70.8(2) 2_666 2_666
O1W Ho1 C7 107.0(2) . 2_666
O3 Ho1 C7 98.3(2) . 2_666
O4 Ho1 C7 26.5(2) 2_666 2_666
O3 Ho1 C7 26.6(2) 2_666 2_666
O1 Ho1 Ho1 69.21(14) . 2_666
O5 Ho1 Ho1 120.12(14) . 2_666
O6 Ho1 Ho1 136.35(13) 2_566 2_666
O2 Ho1 Ho1 69.79(13) 2_666 2_666
O1W Ho1 Ho1 142.05(15) . 2_666
O3 Ho1 Ho1 38.52(12) . 2_666
O4 Ho1 Ho1 87.40(14) 2_666 2_666
O3 Ho1 Ho1 36.92(12) 2_666 2_666
C7 Ho1 Ho1 60.94(17) 2_666 2_666
N1 Ag1 N1 180.0(5) 2_657 .
O1 C1 O2 126.5(7) . .
O1 C1 C2 114.7(7) . .
O2 C1 C2 118.8(7) . .
C3 C2 C6 117.9(8) . .
C3 C2 C1 119.8(8) . .
C6 C2 C1 122.2(8) . .
C2 C3 C4 119.3(9) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
N1 C4 C3 123.1(10) . .
N1 C4 H4A 118.5 . .
C3 C4 H4A 118.5 . .
N1 C5 C6 123.4(10) . .
N1 C5 H5A 118.3 . .
C6 C5 H5A 118.3 . .
C5 C6 C2 119.1(9) . .
C5 C6 H6A 120.4 . .
C2 C6 H6A 120.4 . .
O4 C7 O3 119.9(7) . .
O4 C7 C8 120.4(7) . .
O3 C7 C8 119.5(7) . .
O4 C7 Ho1 60.5(4) . 2_666
O3 C7 Ho1 62.0(4) . 2_666
C8 C7 Ho1 158.6(6) . 2_666
C13 C8 C9 120.9(8) . .
C13 C8 C7 122.8(8) . .
C9 C8 C7 115.7(8) . .
C10 C9 C8 118.8(10) . .
C10 C9 H9A 120.6 . .
C8 C9 H9A 120.6 . .
C11 C10 C9 119.5(11) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C12 C11 C10 121.2(10) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C13 121.8(10) . .
C11 C12 H12A 119.1 . .
C13 C12 H12A 119.1 . .
C12 C13 C8 117.7(9) . .
C12 C13 C14 120.3(8) . .
C8 C13 C14 122.1(7) . .
C15 C14 C19 118.5(9) . .
C15 C14 C13 121.2(9) . .
C19 C14 C13 120.1(8) . .
C16 C15 C14 121.7(10) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C15 C16 C17 119.8(9) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C18 C17 C16 119.6(10) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
C17 C18 C19 119.7(10) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
C18 C19 C14 120.7(8) . .
C18 C19 C20 120.5(8) . .
C14 C19 C20 118.7(8) . .
O6 C20 O5 124.0(7) . .
O6 C20 C19 120.5(7) . .
O5 C20 C19 115.4(7) . .
C5 N1 C4 117.1(8) . .
C5 N1 Ag1 125.2(7) . .
C4 N1 Ag1 117.6(7) . .
C1 O1 Ho1 138.9(5) . .
C1 O2 Ho1 134.9(5) . 2_666
C7 O3 Ho1 144.7(5) . .
C7 O3 Ho1 91.4(5) . 2_666
Ho1 O3 Ho1 104.6(2) . 2_666
C7 O4 Ho1 93.0(5) . 2_666
C20 O5 Ho1 127.1(5) . .
C20 O6 Ho1 132.7(5) . 2_566
Ho1 O1W H1WB 113.3 . .
Ho1 O1W H1WC 112.7 . .
H1WB O1W H1WC 110.4 . .
H2WA O2W H2WB 107.6 . .
H3WA O3W H3WB 108.9 . .
O7 N2 O9 116.7(19) . .
O7 N2 O8 124.4(19) . .
O9 N2 O8 118.9(17) . .
N2 O7 O9 118.3(19) . 2_765
N2 O9 O7 106.8(17) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.278(5) .
Ho1 O5 2.295(5) .
Ho1 O6 2.340(5) 2_566
Ho1 O2 2.346(5) 2_666
Ho1 O1W 2.360(6) .
Ho1 O3 2.390(5) .
Ho1 O4 2.445(6) 2_666
Ho1 O3 2.478(5) 2_666
Ho1 C7 2.806(8) 2_666
Ho1 Ho1 3.8506(8) 2_666
Ag1 N1 2.147(7) 2_657
Ag1 N1 2.147(7) .
C1 O1 1.253(10) .
C1 O2 1.253(10) .
C1 C2 1.507(11) .
C2 C3 1.362(13) .
C2 C6 1.386(13) .
C3 C4 1.379(13) .
C3 H3A 0.9300 .
C4 N1 1.329(14) .
C4 H4A 0.9300 .
C5 N1 1.329(14) .
C5 C6 1.363(13) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O4 1.254(10) .
C7 O3 1.258(10) .
C7 C8 1.495(11) .
C7 Ho1 2.806(8) 2_666
C8 C13 1.395(12) .
C8 C9 1.407(13) .
C9 C10 1.404(15) .
C9 H9A 0.9300 .
C10 C11 1.366(17) .
C10 H10A 0.9300 .
C11 C12 1.361(17) .
C11 H11A 0.9300 .
C12 C13 1.388(12) .
C12 H12A 0.9300 .
C13 C14 1.499(13) .
C14 C15 1.381(13) .
C14 C19 1.395(13) .
C15 C16 1.362(16) .
C15 H15A 0.9300 .
C16 C17 1.402(17) .
C16 H16A 0.9300 .
C17 C18 1.382(14) .
C17 H17A 0.9300 .
C18 C19 1.385(13) .
C18 H18A 0.9300 .
C19 C20 1.498(11) .
C20 O6 1.243(9) .
C20 O5 1.279(9) .
O2 Ho1 2.346(5) 2_666
O3 Ho1 2.478(5) 2_666
O4 Ho1 2.445(6) 2_666
O6 Ho1 2.340(5) 2_566
O1W H1WB 0.8500 .
O1W H1WC 0.8500 .
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
O3W H3WA 0.8501 .
O3W H3WB 0.8500 .
N2 O7 1.033(16) .
N2 O9 1.234(16) .
N2 O8 1.276(16) .
O7 O9 1.55(3) 2_765
O9 O7 1.55(3) 2_765
