#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:23:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/01/7210146.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_7210146
loop_
_publ_author_name
'Wang, Ping'
'Fan, Rui-Qing'
'Yang, Yu-Lin'
'Liu, Xin-Rong'
'Xiao, Peng'
'Li, Xin-Yu'
'Hasi, Wuliji'
'Cao, Wen-Wu'
_publ_section_title
;
 1-D helical chain, 2-D layered network and 3-D porous lanthanide--organic
 frameworks based on multiple coordination sites of
 benzimidazole-5,6-dicarboxylic acid: synthesis, crystal structure,
 photoluminescence and thermal stability
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4489
_journal_paper_doi               10.1039/c3ce40184g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C10 H8 N2 O8 Yb'
_chemical_formula_weight         457.22
_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                87.684(4)
_cell_angle_beta                 77.440(4)
_cell_angle_gamma                80.434(3)
_cell_formula_units_Z            2
_cell_length_a                   6.733(2)
_cell_length_b                   7.450(3)
_cell_length_c                   12.049(4)
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.73
_cell_volume                     581.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.087
_exptl_absorpt_correction_T_max  0.4436
_exptl_absorpt_correction_T_min  0.3767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+1.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                1927
_reflns_number_total             2005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40184g.txt
_cod_data_source_block           7
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        581.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210146
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
Yb1 Yb -0.17872(3) 0.16438(2) -0.076786(15) 0.01275(10) Uani 1 1 d .
O1 O -0.3097(5) 0.0060(4) -0.1918(3) 0.0200(7) Uani 1 1 d .
O2 O -0.1482(5) -0.2807(4) -0.1994(3) 0.0219(7) Uani 1 1 d .
O3 O -0.8890(5) 0.0345(4) -0.2030(3) 0.0196(7) Uani 1 1 d .
O4 O -0.6748(5) -0.1469(4) -0.1128(3) 0.0193(7) Uani 1 1 d .
O5 O -0.7642(5) 0.5403(4) 0.0025(3) 0.0196(7) Uani 1 1 d .
O6 O -0.5249(5) 0.3000(4) -0.0638(3) 0.0175(7) Uani 1 1 d .
O7 O -0.1049(4) -0.1562(4) -0.0122(3) 0.0160(7) Uani 1 1 d .
H7A H -0.2233 -0.1894 0.0412 0.019 Uiso 1 1 calc R
H7B H -0.0693 -0.2389 -0.0762 0.019 Uiso 1 1 calc R
O8 O -0.1242(5) 0.3595(4) -0.2338(3) 0.0223(7) Uani 1 1 d .
H8A H 0.0053 0.3150 -0.2835 0.034 Uiso 1 1 d R
H8B H -0.1217 0.4793 -0.2082 0.034 Uiso 1 1 d R
N1 N -0.5893(7) -0.2794(6) -0.6070(3) 0.0265(10) Uani 1 1 d .
H1A H -0.7065 -0.2639 -0.6266 0.032 Uiso 1 1 calc R
N2 N -0.2508(7) -0.3583(6) -0.6214(3) 0.0268(10) Uani 1 1 d .
C1 C -0.4048(9) -0.3486(8) -0.6721(4) 0.0299(12) Uani 1 1 d .
H1B H -0.3888 -0.3861 -0.7467 0.036 Uiso 1 1 calc R
C2 C -0.3406(7) -0.2889(6) -0.5132(4) 0.0181(10) Uani 1 1 d .
C3 C -0.2501(7) -0.2679(7) -0.4223(4) 0.0189(10) Uani 1 1 d .
H3A H -0.1093 -0.3041 -0.4278 0.023 Uiso 1 1 calc R
C4 C -0.3748(7) -0.1917(6) -0.3238(4) 0.0150(9) Uani 1 1 d .
C5 C -0.5902(7) -0.1403(6) -0.3135(4) 0.0150(9) Uani 1 1 d .
C6 C -0.6815(7) -0.1623(7) -0.4041(4) 0.0196(10) Uani 1 1 d .
H6A H -0.8225 -0.1275 -0.3986 0.024 Uiso 1 1 calc R
C7 C -0.5542(7) -0.2382(6) -0.5030(4) 0.0196(10) Uani 1 1 d .
C8 C -0.2722(6) -0.1536(6) -0.2298(4) 0.0156(9) Uani 1 1 d .
C9 C -0.7288(6) -0.0771(6) -0.2014(4) 0.0142(9) Uani 1 1 d .
C10 C -0.5849(7) 0.4554(6) -0.0167(4) 0.0161(10) 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'
Yb Yb -0.3850 5.5486 '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'
N N 0.0061 0.0033 '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 Yb1 O4 114.83(12) . 2_455
O1 Yb1 O3 77.52(12) . 1_655
O4 Yb1 O3 138.64(11) 2_455 1_655
O1 Yb1 O8 83.92(12) . .
O4 Yb1 O8 144.90(12) 2_455 .
O3 Yb1 O8 72.00(11) 1_655 .
O1 Yb1 O5 138.39(11) . 2_465
O4 Yb1 O5 72.70(12) 2_455 2_465
O3 Yb1 O5 125.51(11) 1_655 2_465
O8 Yb1 O5 73.96(12) . 2_465
O1 Yb1 O6 72.91(11) . .
O4 Yb1 O6 75.93(11) 2_455 .
O3 Yb1 O6 142.62(11) 1_655 .
O8 Yb1 O6 82.51(11) . .
O5 Yb1 O6 69.64(11) 2_465 .
O1 Yb1 O7 143.11(11) . 2
O4 Yb1 O7 76.73(11) 2_455 2
O3 Yb1 O7 72.79(11) 1_655 2
O8 Yb1 O7 106.63(11) . 2
O5 Yb1 O7 77.91(11) 2_465 2
O6 Yb1 O7 142.41(11) . 2
O1 Yb1 O7 76.07(11) . .
O4 Yb1 O7 71.22(11) 2_455 .
O3 Yb1 O7 74.46(11) 1_655 .
O8 Yb1 O7 143.88(11) . .
O5 Yb1 O7 138.90(11) 2_465 .
O6 Yb1 O7 118.59(10) . .
O7 Yb1 O7 75.28(11) 2 .
O1 Yb1 C10 120.15(11) . 2_465
O4 Yb1 C10 69.03(11) 2_455 2_465
O3 Yb1 C10 141.25(11) 1_655 2_465
O8 Yb1 C10 75.90(12) . 2_465
O5 Yb1 C10 20.55(11) 2_465 2_465
O6 Yb1 C10 49.17(11) . 2_465
O7 Yb1 C10 96.74(11) 2 2_465
O7 Yb1 C10 140.22(11) . 2_465
O1 Yb1 C10 93.23(11) . .
O4 Yb1 C10 70.17(11) 2_455 .
O3 Yb1 C10 151.03(11) 1_655 .
O8 Yb1 C10 79.82(11) . .
O5 Yb1 C10 48.93(11) 2_465 .
O6 Yb1 C10 20.82(11) . .
O7 Yb1 C10 123.14(11) 2 .
O7 Yb1 C10 130.40(11) . .
C10 Yb1 C10 28.41(15) 2_465 .
O1 Yb1 Yb1 109.77(8) . 2
O4 Yb1 Yb1 69.54(8) 2_455 2
O3 Yb1 Yb1 69.17(8) 1_655 2
O8 Yb1 Yb1 134.27(8) . 2
O5 Yb1 Yb1 110.93(8) 2_465 2
O6 Yb1 Yb1 142.93(8) . 2
O7 Yb1 Yb1 38.64(8) 2 2
O7 Yb1 Yb1 36.65(7) . 2
C10 Yb1 Yb1 124.65(8) 2_465 2
C10 Yb1 Yb1 139.10(8) . 2
C8 O1 Yb1 135.9(3) . .
C9 O3 Yb1 138.2(3) . 1_455
C9 O4 Yb1 137.0(3) . 2_455
C10 O5 Yb1 118.0(3) . 2_465
C10 O6 Yb1 118.1(3) . .
Yb1 O7 Yb1 104.72(11) 2 .
Yb1 O7 H7A 110.8 2 .
Yb1 O7 H7A 110.8 . .
Yb1 O7 H7B 110.8 2 .
Yb1 O7 H7B 110.8 . .
H7A O7 H7B 108.9 . .
Yb1 O8 H8A 109.4 . .
Yb1 O8 H8B 109.4 . .
H8A O8 H8B 109.5 . .
C1 N1 C7 106.9(4) . .
C1 N1 H1A 126.5 . .
C7 N1 H1A 126.5 . .
C1 N2 C2 104.4(4) . .
N2 C1 N1 114.1(4) . .
N2 C1 H1B 122.9 . .
N1 C1 H1B 122.9 . .
C3 C2 N2 129.7(4) . .
C3 C2 C7 120.5(4) . .
N2 C2 C7 109.8(4) . .
C4 C3 C2 118.1(4) . .
C4 C3 H3A 121.0 . .
C2 C3 H3A 121.0 . .
C3 C4 C5 121.4(4) . .
C3 C4 C8 117.6(4) . .
C5 C4 C8 120.9(4) . .
C6 C5 C4 120.6(4) . .
C6 C5 C9 118.1(4) . .
C4 C5 C9 121.0(4) . .
C7 C6 C5 117.4(4) . .
C7 C6 H6A 121.3 . .
C5 C6 H6A 121.3 . .
N1 C7 C6 133.3(5) . .
N1 C7 C2 104.7(4) . .
C6 C7 C2 121.9(4) . .
O2 C8 O1 124.9(4) . .
O2 C8 C4 117.6(4) . .
O1 C8 C4 117.4(4) . .
O3 C9 O4 125.4(4) . .
O3 C9 C5 118.2(4) . .
O4 C9 C5 116.4(4) . .
O5 C10 O6 126.0(4) . .
O5 C10 C10 118.3(5) . 2_465
O6 C10 C10 115.6(5) . 2_465
O5 C10 Yb1 41.5(2) . 2_465
O6 C10 Yb1 167.0(3) . 2_465
C10 C10 Yb1 76.9(3) 2_465 2_465
O5 C10 Yb1 166.8(3) . .
O6 C10 Yb1 41.1(2) . .
C10 C10 Yb1 74.7(3) 2_465 .
Yb1 C10 Yb1 151.59(15) 2_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.258(3) .
Yb1 O4 2.290(3) 2_455
Yb1 O3 2.292(3) 1_655
Yb1 O8 2.341(3) .
Yb1 O5 2.349(3) 2_465
Yb1 O6 2.356(3) .
Yb1 O7 2.376(3) 2
Yb1 O7 2.486(3) .
Yb1 C10 3.131(5) 2_465
Yb1 C10 3.162(5) .
Yb1 Yb1 3.8504(8) 2
O1 C8 1.257(6) .
O2 C8 1.253(5) .
O3 C9 1.251(5) .
O3 Yb1 2.292(3) 1_455
O4 C9 1.267(5) .
O4 Yb1 2.290(3) 2_455
O5 C10 1.244(5) .
O5 Yb1 2.349(3) 2_465
O6 C10 1.274(6) .
O7 Yb1 2.376(3) 2
O7 H7A 0.9700 .
O7 H7B 0.9700 .
O8 H8A 0.9600 .
O8 H8B 0.9600 .
N1 C1 1.350(7) .
N1 C7 1.380(6) .
N1 H1A 0.8600 .
N2 C1 1.305(7) .
N2 C2 1.393(6) .
C1 H1B 0.9300 .
C2 C3 1.390(7) .
C2 C7 1.404(7) .
C3 C4 1.378(6) .
C3 H3A 0.9300 .
C4 C5 1.416(6) .
C4 C8 1.507(6) .
C5 C6 1.392(6) .
C5 C9 1.508(6) .
C6 C7 1.386(7) .
C6 H6A 0.9300 .
C10 C10 1.544(9) 2_465
C10 Yb1 3.131(5) 2_465
