#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:23:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/01/7210147.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_7210147
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 Pr'
_chemical_formula_weight         425.09
_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                117.238(10)
_cell_angle_beta                 93.257(11)
_cell_angle_gamma                99.498(11)
_cell_formula_units_Z            2
_cell_length_a                   7.501(7)
_cell_length_b                   9.435(9)
_cell_length_c                   9.706(9)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.39
_cell_volume                     595.5(10)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4165
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_T_max  0.6366
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                1832
_reflns_number_total             2052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40184g.txt
_cod_data_source_block           8
_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        595.5(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7210147
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
Pr1 Pr 0.12095(4) 0.83999(4) 0.31803(3) 0.01495(13) Uani 1 1 d .
O1 O 0.3800(5) 1.0821(5) 0.4303(5) 0.0200(9) Uani 1 1 d .
O2 O 0.6531(5) 1.2346(5) 0.5586(4) 0.0196(9) Uani 1 1 d .
O3 O 0.8621(5) 1.0093(5) 0.3880(4) 0.0192(9) Uani 1 1 d .
O4 O 1.0377(5) 1.0354(5) 0.2252(5) 0.0222(9) Uani 1 1 d .
O5 O -0.0773(5) 0.6792(5) 0.0565(4) 0.0193(9) Uani 1 1 d .
O6 O -0.1089(6) 0.4647(5) -0.1789(4) 0.0218(9) Uani 1 1 d .
O7 O -0.1624(6) 0.6983(5) 0.3773(5) 0.0338(11) Uani 1 1 d .
H7A H -0.1492 0.7256 0.4744 0.051 Uiso 1 1 d R
H7B H -0.2558 0.7276 0.3539 0.051 Uiso 1 1 d R
N1 N 0.6733(6) 1.2233(6) -0.0992(5) 0.0196(11) Uani 1 1 d .
N2 N 0.4172(6) 1.2719(6) -0.0004(6) 0.0225(11) Uani 1 1 d .
H2A H 0.3127 1.2987 0.0099 0.027 Uiso 1 1 calc R
C1 C 0.5192(8) 1.2670(7) -0.1111(7) 0.0227(13) Uani 1 1 d .
H1B H 0.4834 1.2924 -0.1890 0.027 Uiso 1 1 calc R
C2 C 0.6721(8) 1.1984(7) 0.0318(6) 0.0164(12) Uani 1 1 d .
C3 C 0.7975(7) 1.1467(7) 0.0994(6) 0.0143(11) Uani 1 1 d .
H3A H 0.9051 1.1254 0.0587 0.017 Uiso 1 1 calc R
C4 C 0.7590(7) 1.1272(7) 0.2296(6) 0.0161(12) Uani 1 1 d .
C5 C 0.5922(7) 1.1551(6) 0.2876(6) 0.0152(12) Uani 1 1 d .
C6 C 0.4671(8) 1.2034(7) 0.2183(7) 0.0200(12) Uani 1 1 d .
H6A H 0.3566 1.2198 0.2552 0.024 Uiso 1 1 calc R
C7 C 0.5093(8) 1.2268(7) 0.0925(7) 0.0174(12) Uani 1 1 d .
C8 C 0.8946(7) 1.0566(7) 0.2855(6) 0.0158(12) Uani 1 1 d .
C9 C 0.5402(7) 1.1520(7) 0.4340(6) 0.0151(12) Uani 1 1 d .
C10 C -0.0545(7) 0.5407(7) -0.0360(7) 0.0172(12) Uani 1 1 d .
OW1 O -0.1765(8) 0.5438(7) 0.5592(7) 0.0604(16) Uani 1 1 d .
HW1A H -0.0965 0.5261 0.6115 0.091 Uiso 1 1 d R
HW1B H -0.2442 0.5995 0.6203 0.091 Uiso 1 1 d R
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'
Pr Pr -0.2180 2.8214 '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 Pr1 O1 76.04(14) 2_676 .
O2 Pr1 O5 130.37(13) 2_676 .
O1 Pr1 O5 133.55(13) . .
O2 Pr1 O3 69.62(13) 2_676 2_676
O1 Pr1 O3 70.61(13) . 2_676
O5 Pr1 O3 147.40(13) . 2_676
O2 Pr1 O4 148.74(14) 2_676 1_455
O1 Pr1 O4 73.24(14) . 1_455
O5 Pr1 O4 71.02(14) . 1_455
O3 Pr1 O4 104.78(14) 2_676 1_455
O2 Pr1 O6 67.53(13) 2_676 2_565
O1 Pr1 O6 132.36(14) . 2_565
O5 Pr1 O6 63.92(12) . 2_565
O3 Pr1 O6 120.13(12) 2_676 2_565
O4 Pr1 O6 133.02(14) 1_455 2_565
O2 Pr1 O7 97.88(16) 2_676 .
O1 Pr1 O7 144.67(14) . .
O5 Pr1 O7 76.84(15) . .
O3 Pr1 O7 74.65(14) 2_676 .
O4 Pr1 O7 110.48(15) 1_455 .
O6 Pr1 O7 72.06(14) 2_565 .
O2 Pr1 N1 84.64(15) 2_676 2_675
O1 Pr1 N1 75.80(15) . 2_675
O5 Pr1 N1 71.01(15) . 2_675
O3 Pr1 N1 141.49(15) 2_676 2_675
O4 Pr1 N1 82.46(14) 1_455 2_675
O6 Pr1 N1 71.33(14) 2_565 2_675
O7 Pr1 N1 139.03(15) . 2_675
O2 Pr1 O3 140.31(13) 2_676 1_455
O1 Pr1 O3 95.47(15) . 1_455
O5 Pr1 O3 83.48(13) . 1_455
O3 Pr1 O3 71.00(14) 2_676 1_455
O4 Pr1 O3 49.91(12) 1_455 1_455
O6 Pr1 O3 132.16(13) 2_565 1_455
O7 Pr1 O3 66.83(15) . 1_455
N1 Pr1 O3 131.50(13) 2_675 1_455
O2 Pr1 C8 156.71(15) 2_676 1_455
O1 Pr1 C8 86.42(16) . 1_455
O5 Pr1 C8 72.92(14) . 1_455
O3 Pr1 C8 90.31(14) 2_676 1_455
O4 Pr1 C8 24.69(13) 1_455 1_455
O6 Pr1 C8 135.22(14) 2_565 1_455
O7 Pr1 C8 87.56(16) . 1_455
N1 Pr1 C8 106.03(15) 2_675 1_455
O3 Pr1 C8 25.57(13) 1_455 1_455
C9 O1 Pr1 151.9(4) . .
C9 O2 Pr1 131.6(3) . 2_676
C8 O3 Pr1 133.0(4) . 2_676
C8 O3 Pr1 91.9(3) . 1_655
Pr1 O3 Pr1 109.00(14) 2_676 1_655
C8 O4 Pr1 97.5(3) . 1_655
C10 O5 Pr1 119.5(3) . .
C10 O6 Pr1 117.7(3) . 2_565
Pr1 O7 H7A 109.3 . .
Pr1 O7 H7B 109.2 . .
H7A O7 H7B 109.5 . .
C1 N1 C2 104.2(5) . .
C1 N1 Pr1 121.3(4) . 2_675
C2 N1 Pr1 133.7(4) . 2_675
C1 N2 C7 107.5(5) . .
C1 N2 H2A 126.3 . .
C7 N2 H2A 126.3 . .
N1 C1 N2 113.7(5) . .
N1 C1 H1B 123.1 . .
N2 C1 H1B 123.1 . .
C3 C2 N1 130.7(5) . .
C3 C2 C7 119.9(5) . .
N1 C2 C7 109.3(5) . .
C2 C3 C4 118.8(5) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C3 C4 C5 120.1(5) . .
C3 C4 C8 114.8(5) . .
C5 C4 C8 124.7(5) . .
C6 C5 C4 120.8(5) . .
C6 C5 C9 113.4(5) . .
C4 C5 C9 125.6(5) . .
C5 C6 C7 118.4(5) . .
C5 C6 H6A 120.8 . .
C7 C6 H6A 120.8 . .
N2 C7 C6 132.8(5) . .
N2 C7 C2 105.2(5) . .
C6 C7 C2 121.9(5) . .
O4 C8 O3 119.1(5) . .
O4 C8 C4 119.6(5) . .
O3 C8 C4 121.2(5) . .
O4 C8 Pr1 57.8(3) . 1_655
O3 C8 Pr1 62.6(3) . 1_655
C4 C8 Pr1 165.1(4) . 1_655
O2 C9 O1 123.0(5) . .
O2 C9 C5 117.9(5) . .
O1 C9 C5 118.7(5) . .
O6 C10 O5 126.2(5) . .
O6 C10 C10 117.6(6) . 2_565
O5 C10 C10 116.2(6) . 2_565
HW1A OW1 HW1B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O2 2.395(4) 2_676
Pr1 O1 2.489(4) .
Pr1 O5 2.501(4) .
Pr1 O3 2.522(4) 2_676
Pr1 O4 2.537(4) 1_455
Pr1 O6 2.539(5) 2_565
Pr1 O7 2.557(5) .
Pr1 N1 2.601(5) 2_675
Pr1 O3 2.639(4) 1_455
Pr1 C8 2.972(6) 1_455
O1 C9 1.262(7) .
O2 C9 1.261(7) .
O2 Pr1 2.395(4) 2_676
O3 C8 1.284(6) .
O3 Pr1 2.522(4) 2_676
O3 Pr1 2.639(4) 1_655
O4 C8 1.252(7) .
O4 Pr1 2.537(4) 1_655
O5 C10 1.249(7) .
O6 C10 1.238(7) .
O6 Pr1 2.539(5) 2_565
O7 H7A 0.8500 .
O7 H7B 0.8500 .
N1 C1 1.306(7) .
N1 C2 1.395(7) .
N1 Pr1 2.601(5) 2_675
N2 C1 1.342(8) .
N2 C7 1.360(7) .
N2 H2A 0.8600 .
C1 H1B 0.9300 .
C2 C3 1.388(8) .
C2 C7 1.398(8) .
C3 C4 1.397(8) .
C3 H3A 0.9300 .
C4 C5 1.416(8) .
C4 C8 1.505(8) .
C5 C6 1.375(8) .
C5 C9 1.506(7) .
C6 C7 1.381(8) .
C6 H6A 0.9300 .
C8 Pr1 2.972(6) 1_655
C10 C10 1.544(11) 2_565
OW1 HW1A 0.8500 .
OW1 HW1B 0.8500 .
