#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214742.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_7214742
loop_
_publ_author_name
'Li, Zhao-Hao'
'Xue, Li-Ping'
'Zhao, Bang-Tun'
'Kan, Jian'
'Su, Wei-Ping'
_publ_section_title
;
 2D lanthanide--organic frameworks constructed from lanthanide acetate
 skeletons and benzotriazole-5-carboxylic acid connectors: synthesis,
 structure, luminescence and magnetic properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8485
_journal_paper_doi               10.1039/c2ce25927c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H13 Gd N6 O7'
_chemical_formula_weight         558.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.614(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.619(9)
_cell_length_b                   14.447(8)
_cell_length_c                   8.019(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1912.5(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Diamond Version 2.1c(K.Brandenburg, 1999)'
_computing_publication_material  'enCIFer (Allen et al., 2004); PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12497
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+7.7343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                3262
_reflns_number_total             3547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25927c.txt
_cod_data_source_block           Gd
_cod_original_cell_volume        1912.4(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Gd1 Gd 0.44915(2) 0.11592(2) 0.05245(5) 0.02608(16) Uani 1 1 d .
O1 O 0.4877(4) 0.2765(4) 0.0947(8) 0.0430(15) Uani 1 1 d .
H2W H 0.4809 0.3046 0.0010 0.064 Uiso 1 1 d R
H1W H 0.4582 0.3013 0.1621 0.064 Uiso 1 1 d R
O2 O 0.5242(4) 0.1081(4) 0.3361(7) 0.0369(14) Uani 1 1 d .
O3 O 0.5436(3) -0.0092(4) 0.1739(7) 0.0362(13) Uani 1 1 d .
O4 O 0.3659(3) -0.0089(4) 0.1068(8) 0.0388(14) Uani 1 1 d .
O5 O 0.4256(4) -0.1432(4) 0.0508(8) 0.0448(16) Uani 1 1 d .
O6 O 0.3769(3) 0.1843(4) -0.1795(7) 0.0367(14) Uani 1 1 d .
O7 O 0.3452(3) 0.3219(4) -0.2980(7) 0.0380(14) Uani 1 1 d .
N1 N 0.2208(5) -0.3826(5) 0.2574(10) 0.0430(19) Uani 1 1 d .
N2 N 0.1528(5) -0.3890(5) 0.3283(11) 0.0442(19) Uani 1 1 d .
N3 N 0.1253(4) -0.3023(5) 0.3525(10) 0.0448(19) Uani 1 1 d .
H3 H 0.0816 -0.2904 0.3965 0.054 Uiso 1 1 calc R
N4 N 0.0146(5) 0.1922(5) -0.0338(11) 0.050(2) Uani 1 1 d .
N5 N 0.0160(5) 0.1010(6) -0.0273(12) 0.052(2) Uani 1 1 d .
N6 N 0.0874(5) 0.0717(5) -0.0715(10) 0.049(2) Uani 1 1 d .
H6 H 0.1010 0.0144 -0.0762 0.059 Uiso 1 1 calc R
C1 C 0.6269(6) -0.0013(6) 0.4394(11) 0.048(2) Uani 1 1 d .
H1C H 0.6790 0.0125 0.4047 0.071 Uiso 1 1 calc R
H1A H 0.6213 -0.0671 0.4503 0.071 Uiso 1 1 calc R
H1B H 0.6223 0.0277 0.5455 0.071 Uiso 1 1 calc R
C2 C 0.5620(5) 0.0342(5) 0.3115(10) 0.0309(18) Uani 1 1 d .
C3 C 0.3675(5) -0.0980(5) 0.1082(11) 0.037(2) Uani 1 1 d .
C4 C 0.3011(5) -0.1490(6) 0.1708(10) 0.0343(19) Uani 1 1 d .
C5 C 0.3019(5) -0.2445(6) 0.1724(10) 0.0352(19) Uani 1 1 d .
H5 H 0.3434 -0.2780 0.1322 0.042 Uiso 1 1 calc R
C6 C 0.2362(5) -0.2893(5) 0.2386(10) 0.0344(19) Uani 1 1 d .
C7 C 0.1745(5) -0.2363(6) 0.2993(11) 0.038(2) Uani 1 1 d .
C8 C 0.1736(5) -0.1394(6) 0.2969(11) 0.040(2) Uani 1 1 d .
H8 H 0.1329 -0.1053 0.3386 0.048 Uiso 1 1 calc R
C9 C 0.2368(5) -0.0981(6) 0.2291(11) 0.036(2) Uani 1 1 d .
H9 H 0.2376 -0.0339 0.2211 0.043 Uiso 1 1 calc R
C10 C 0.3278(5) 0.2500(5) -0.2212(9) 0.0303(18) Uani 1 1 d .
C11 C 0.2420(5) 0.2382(6) -0.1769(9) 0.0304(18) Uani 1 1 d .
C12 C 0.1947(5) 0.3178(6) -0.1577(13) 0.045(2) Uani 1 1 d .
H12 H 0.2156 0.3759 -0.1780 0.055 Uiso 1 1 calc R
C13 C 0.1177(6) 0.3109(6) -0.1093(12) 0.046(2) Uani 1 1 d .
H13 H 0.0868 0.3634 -0.0958 0.056 Uiso 1 1 calc R
C14 C 0.0876(5) 0.2221(6) -0.0810(11) 0.040(2) Uani 1 1 d .
C15 C 0.1360(5) 0.1438(6) -0.1084(11) 0.0358(19) Uani 1 1 d .
C16 C 0.2136(5) 0.1497(6) -0.1510(10) 0.0327(18) Uani 1 1 d .
H16 H 0.2451 0.0974 -0.1618 0.039 Uiso 1 1 calc 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'
Gd Gd -0.1653 3.9035 '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
O6 Gd1 O4 102.4(2) . .
O6 Gd1 O5 92.5(2) . 3_655
O4 Gd1 O5 139.19(19) . 3_655
O6 Gd1 O7 84.5(2) . 4_566
O4 Gd1 O7 73.70(18) . 4_566
O5 Gd1 O7 146.25(19) 3_655 4_566
O6 Gd1 O3 74.50(19) . 3_655
O4 Gd1 O3 74.2(2) . 3_655
O5 Gd1 O3 73.6(2) 3_655 3_655
O7 Gd1 O3 136.5(2) 4_566 3_655
O6 Gd1 O1 78.9(2) . .
O4 Gd1 O1 149.75(19) . .
O5 Gd1 O1 70.1(2) 3_655 .
O7 Gd1 O1 76.38(19) 4_566 .
O3 Gd1 O1 133.43(19) 3_655 .
O6 Gd1 O2 156.97(19) . .
O4 Gd1 O2 92.3(2) . .
O5 Gd1 O2 87.6(2) 3_655 .
O7 Gd1 O2 82.7(2) 4_566 .
O3 Gd1 O2 127.19(18) 3_655 .
O1 Gd1 O2 79.5(2) . .
O6 Gd1 O3 149.35(18) . .
O4 Gd1 O3 74.4(2) . .
O5 Gd1 O3 73.7(2) 3_655 .
O7 Gd1 O3 122.06(19) 4_566 .
O3 Gd1 O3 75.4(2) 3_655 .
O1 Gd1 O3 119.4(2) . .
O2 Gd1 O3 51.92(17) . .
O6 Gd1 Gd1 113.07(14) . 3_655
O4 Gd1 Gd1 70.01(14) . 3_655
O5 Gd1 Gd1 69.19(14) 3_655 3_655
O7 Gd1 Gd1 142.21(13) 4_566 3_655
O3 Gd1 Gd1 38.75(13) 3_655 3_655
O1 Gd1 Gd1 137.85(15) . 3_655
O2 Gd1 Gd1 88.48(12) . 3_655
O3 Gd1 Gd1 36.61(12) . 3_655
Gd1 O1 H2W 109.1 . .
Gd1 O1 H1W 109.3 . .
H2W O1 H1W 109.5 . .
C2 O2 Gd1 95.9(5) . .
C2 O3 Gd1 160.7(5) . 3_655
C2 O3 Gd1 93.4(5) . .
Gd1 O3 Gd1 104.6(2) 3_655 .
C3 O4 Gd1 139.3(5) . .
C3 O5 Gd1 139.9(6) . 3_655
C10 O6 Gd1 142.0(5) . .
C10 O7 Gd1 140.9(5) . 4_565
N2 N1 C6 107.0(7) . .
N1 N2 N3 108.4(6) . .
N2 N3 C7 112.3(7) . .
N2 N3 H3 123.8 . .
C7 N3 H3 123.8 . .
N5 N4 C14 108.1(7) . .
N4 N5 N6 108.4(7) . .
N5 N6 C15 112.1(7) . .
N5 N6 H6 123.9 . .
C15 N6 H6 123.9 . .
C2 C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
H1C C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1C C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O2 C2 O3 118.3(7) . .
O2 C2 C1 121.1(7) . .
O3 C2 C1 120.6(7) . .
O4 C3 O5 121.2(8) . .
O4 C3 C4 119.3(7) . .
O5 C3 C4 119.4(7) . .
C5 C4 C9 121.4(8) . .
C5 C4 C3 120.0(7) . .
C9 C4 C3 118.6(7) . .
C4 C5 C6 116.8(8) . .
C4 C5 H5 121.6 . .
C6 C5 H5 121.6 . .
N1 C6 C7 109.9(7) . .
N1 C6 C5 130.1(8) . .
C7 C6 C5 120.0(7) . .
N3 C7 C8 134.5(8) . .
N3 C7 C6 102.4(7) . .
C8 C7 C6 123.0(8) . .
C9 C8 C7 115.6(8) . .
C9 C8 H8 122.2 . .
C7 C8 H8 122.2 . .
C8 C9 C4 123.0(8) . .
C8 C9 H9 118.5 . .
C4 C9 H9 118.5 . .
O7 C10 O6 124.6(8) . .
O7 C10 C11 118.8(7) . .
O6 C10 C11 116.5(7) . .
C16 C11 C12 122.0(7) . .
C16 C11 C10 119.0(7) . .
C12 C11 C10 119.0(7) . .
C13 C12 C11 121.1(8) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 118.0(8) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
N4 C14 C13 132.1(8) . .
N4 C14 C15 108.9(8) . .
C13 C14 C15 118.9(8) . .
N6 C15 C16 133.9(8) . .
N6 C15 C14 102.4(7) . .
C16 C15 C14 123.6(8) . .
C15 C16 C11 116.1(7) . .
C15 C16 H16 121.9 . .
C11 C16 H16 121.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O6 2.315(6) .
Gd1 O4 2.345(5) .
Gd1 O5 2.361(6) 3_655
Gd1 O7 2.389(5) 4_566
Gd1 O3 2.396(5) 3_655
Gd1 O1 2.420(5) .
Gd1 O2 2.467(6) .
Gd1 O3 2.515(5) .
Gd1 Gd1 3.8872(18) 3_655
O1 H2W 0.8500 .
O1 H1W 0.8500 .
O2 C2 1.266(9) .
O3 C2 1.275(9) .
O3 Gd1 2.396(5) 3_655
O4 C3 1.287(9) .
O5 C3 1.292(10) .
O5 Gd1 2.361(6) 3_655
O6 C10 1.272(9) .
O7 C10 1.258(9) .
O7 Gd1 2.389(5) 4_565
N1 N2 1.325(10) .
N1 C6 1.384(10) .
N2 N3 1.355(9) .
N3 C7 1.357(10) .
N3 H3 0.8600 .
N4 N5 1.319(10) .
N4 C14 1.380(11) .
N5 N6 1.344(11) .
N6 C15 1.371(11) .
N6 H6 0.8600 .
C1 C2 1.491(11) .
C1 H1C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C3 C4 1.463(12) .
C4 C5 1.380(11) .
C4 C9 1.419(11) .
C5 C6 1.423(11) .
C5 H5 0.9300 .
C6 C7 1.411(12) .
C7 C8 1.399(12) .
C8 C9 1.374(12) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.517(11) .
C11 C16 1.388(11) .
C11 C12 1.412(11) .
C12 C13 1.382(12) .
C12 H12 0.9300 .
C13 C14 1.405(11) .
C13 H13 0.9300 .
C14 C15 1.419(12) .
C15 C16 1.374(11) .
C16 H16 0.9300 .
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
N6 H6 N2 0.86 2.18 2.998(11) 158.5 4
N3 H3 N5 0.86 2.57 3.193(11) 130.5 2_545
N3 H3 N4 0.86 2.06 2.882(11) 160.0 2_545
O1 H1W O6 0.85 1.97 2.785(8) 160.7 4_566
O1 H2W O2 0.85 2.02 2.782(8) 148.9 4_565
