#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:25:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180338 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/07/7200754.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_7200754
loop_
_publ_author_name
'Wang, Dong-E'
'Deng, Ke-Jian'
'Lv, Kang-Le'
'Wang, Cheng-Gang'
'Wen, Li-Li'
'Li, Dong-Feng'
_publ_section_title
;
 Structures, photoluminescence and photocatalytic properties of three
 new metal--organic frameworks based on non-rigid long bridges
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1442
_journal_paper_doi               10.1039/b821263e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C21 H19 Gd N3 O17'
_chemical_formula_weight         742.64
_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
_cell_angle_alpha                92.9090(10)
_cell_angle_beta                 108.763(2)
_cell_angle_gamma                117.2770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9484(9)
_cell_length_b                   10.7880(10)
_cell_length_c                   13.8678(13)
_cell_measurement_temperature    299(2)
_cell_volume                     1217.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13606
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0223P)²+3.6652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                4612
_reflns_number_total             5184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821263e.txt
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1217.32(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200754
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
Gd1 Gd 0.76607(3) 1.03453(2) -0.003442(17) 0.01638(8) Uani 1 1 d . . .
C1 C 0.9800(6) 1.1436(5) 0.3373(4) 0.0253(11) Uani 1 1 d . . .
C2 C 0.8803(6) 1.0847(5) 0.3932(4) 0.0252(11) Uani 1 1 d . . .
H2 H 0.7700 1.0161 0.3577 0.030 Uiso 1 1 calc R . .
C3 C 0.9467(7) 1.1292(5) 0.5022(4) 0.0272(11) Uani 1 1 d . . .
C4 C 1.1089(6) 1.2333(5) 0.5546(4) 0.0273(11) Uani 1 1 d . . .
H4 H 1.1524 1.2679 0.6268 0.033 Uiso 1 1 calc R . .
C5 C 1.2048(6) 1.2849(5) 0.4977(4) 0.0259(11) Uani 1 1 d . . .
C6 C 1.1456(6) 1.2433(5) 0.3892(4) 0.0275(11) Uani 1 1 d . . .
H6 H 1.2139 1.2806 0.3530 0.033 Uiso 1 1 calc R . .
C7 C 0.9064(6) 1.1004(5) 0.2191(4) 0.0227(10) Uani 1 1 d . . .
C8 C 0.8473(7) 1.0716(5) 0.5666(4) 0.0272(11) Uani 1 1 d . . .
N3 N 1.3801(6) 1.3927(5) 0.5574(3) 0.0342(11) Uani 1 1 d . . .
C10 C 0.3371(6) 0.5970(4) -0.0852(3) 0.0184(9) Uani 1 1 d . . .
C11 C 0.4452(5) 0.5839(5) -0.1213(3) 0.0184(9) Uani 1 1 d . . .
H11 H 0.5276 0.6637 -0.1308 0.022 Uiso 1 1 calc R . .
C12 C 0.4286(6) 0.4506(5) -0.1428(3) 0.0203(10) Uani 1 1 d . . .
C13 C 0.3135(5) 0.3304(5) -0.1253(4) 0.0195(9) Uani 1 1 d . . .
H13 H 0.3066 0.2420 -0.1397 0.023 Uiso 1 1 calc R . .
C14 C 0.2083(6) 0.3443(5) -0.0856(3) 0.0196(10) Uani 1 1 d . . .
C15 C 0.2160(5) 0.4765(4) -0.0686(3) 0.0171(9) Uani 1 1 d . . .
H15 H 0.1411 0.4847 -0.0463 0.020 Uiso 1 1 calc R . .
C16 C 0.3573(6) 0.7443(4) -0.0587(3) 0.0179(9) Uani 1 1 d . . .
N2 N 0.5449(6) 0.4384(5) -0.1803(3) 0.0306(10) Uani 1 1 d . . .
C18 C 0.0961(6) 0.2179(4) -0.0544(3) 0.0208(10) Uani 1 1 d . . .
C19 C 0.3244(6) 0.7326(5) 0.4972(4) 0.0281(11) Uani 1 1 d . . .
H19 H 0.3764 0.7717 0.4524 0.034 Uiso 1 1 calc R . .
C20 C 0.1682(7) 0.6195(6) 0.4572(4) 0.0320(12) Uani 1 1 d . . .
H20 H 0.1161 0.5807 0.3852 0.038 Uiso 1 1 calc R . .
C21 C 0.0848(6) 0.5605(5) 0.5212(4) 0.0236(10) Uani 1 1 d . . .
C22 C 0.1702(6) 0.6245(5) 0.6287(4) 0.0290(11) Uani 1 1 d . . .
H22 H 0.1190 0.5905 0.6748 0.035 Uiso 1 1 calc R . .
C23 C 0.3277(7) 0.7362(5) 0.6662(4) 0.0311(12) Uani 1 1 d . . .
H23 H 0.3834 0.7772 0.7378 0.037 Uiso 1 1 calc R . .
N1 N 0.4034(5) 0.7877(4) 0.6005(3) 0.0257(9) Uani 1 1 d . . .
O1 O 0.7542(4) 1.0172(4) 0.1722(3) 0.0272(8) Uani 1 1 d . . .
O2 O 0.9995(4) 1.1518(3) 0.1707(2) 0.0253(7) Uani 1 1 d . . .
O3 O 0.6959(5) 0.9776(4) 0.5128(3) 0.0424(10) Uani 1 1 d D . .
H3 H 0.649(8) 0.947(7) 0.552(5) 0.064 Uiso 1 1 d D . .
O4 O 0.9082(5) 1.1111(4) 0.6617(3) 0.0394(10) Uani 1 1 d . . .
O5 O 1.4124(5) 1.4895(5) 0.6264(3) 0.0517(12) Uani 1 1 d . . .
O6 O 1.4806(5) 1.3785(5) 0.5341(4) 0.0528(12) Uani 1 1 d . . .
O7 O 0.4981(4) 0.8501(3) -0.0375(3) 0.0266(8) Uani 1 1 d . . .
O8 O 0.2365(4) 0.7527(3) -0.0583(3) 0.0260(8) Uani 1 1 d . . .
O9 O 0.6693(5) 0.5487(4) -0.1710(3) 0.0398(9) Uani 1 1 d . . .
O10 O 0.5150(6) 0.3192(5) -0.2162(4) 0.0623(14) Uani 1 1 d . . .
O11 O 0.1329(4) 0.1207(3) -0.0393(3) 0.0254(7) Uani 1 1 d . . .
O12 O -0.0248(4) 0.2156(3) -0.0432(3) 0.0256(7) Uani 1 1 d . . .
O13 O 0.5845(5) 1.0628(4) -0.1520(3) 0.0298(8) Uani 1 1 d D . .
H13A H 0.624(6) 1.116(5) -0.188(4) 0.045 Uiso 1 1 d D . .
H13B H 0.497(4) 1.058(6) -0.163(5) 0.045 Uiso 1 1 d D . .
O14 O 0.7377(5) 0.9011(4) -0.1626(3) 0.0294(8) Uani 1 1 d D . .
H14A H 0.810(5) 0.886(7) -0.163(4) 0.044 Uiso 1 1 d D . .
H14B H 0.688(6) 0.899(7) -0.223(2) 0.044 Uiso 1 1 d D . .
O15 O 0.5584(5) 0.8940(4) 0.6401(3) 0.0381(9) Uani 1 1 d . . .
O16 O 0.2633(5) 0.7770(4) 0.2642(3) 0.0442(10) Uani 1 1 d D . .
H16A H 0.200(6) 0.805(6) 0.267(6) 0.066 Uiso 1 1 d D . .
H16B H 0.203(6) 0.693(3) 0.229(5) 0.066 Uiso 1 1 d D . .
O17 O 0.0716(6) 0.4716(5) 0.2102(4) 0.0465(11) Uani 1 1 d D . .
H17A H 0.151(5) 0.464(8) 0.212(5) 0.070 Uiso 1 1 d D . .
H17B H -0.004(5) 0.416(6) 0.156(3) 0.070 Uiso 1 1 d 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'
Gd Gd -0.1653 3.9035 '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'
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
_geom_angle_publ_flag
O11 Gd1 O7 90.78(12) 2_665 . ?
O11 Gd1 O12 101.91(12) 2_665 1_665 ?
O7 Gd1 O12 155.70(12) . 1_665 ?
O11 Gd1 O13 139.38(12) 2_665 . ?
O7 Gd1 O13 72.85(12) . . ?
O12 Gd1 O13 84.23(12) 1_665 . ?
O11 Gd1 O8 146.50(12) 2_665 2_675 ?
O7 Gd1 O8 102.69(11) . 2_675 ?
O12 Gd1 O8 77.96(11) 1_665 2_675 ?
O13 Gd1 O8 74.12(12) . 2_675 ?
O11 Gd1 O14 70.55(12) 2_665 . ?
O7 Gd1 O14 85.48(12) . . ?
O12 Gd1 O14 79.49(12) 1_665 . ?
O13 Gd1 O14 71.27(13) . . ?
O8 Gd1 O14 140.14(12) 2_675 . ?
O11 Gd1 O1 79.24(12) 2_665 . ?
O7 Gd1 O1 75.02(12) . . ?
O12 Gd1 O1 127.40(11) 1_665 . ?
O13 Gd1 O1 128.47(12) . . ?
O8 Gd1 O1 75.01(11) 2_675 . ?
O14 Gd1 O1 143.67(12) . . ?
O11 Gd1 O2 72.03(11) 2_665 . ?
O7 Gd1 O2 126.55(11) . . ?
O12 Gd1 O2 77.44(11) 1_665 . ?
O13 Gd1 O2 147.00(12) . . ?
O8 Gd1 O2 75.35(11) 2_675 . ?
O14 Gd1 O2 130.27(12) . . ?
O1 Gd1 O2 52.49(11) . . ?
O11 Gd1 C7 74.54(12) 2_665 . ?
O7 Gd1 C7 100.93(13) . . ?
O12 Gd1 C7 102.39(13) 1_665 . ?
O13 Gd1 C7 144.01(13) . . ?
O8 Gd1 C7 72.87(12) 2_675 . ?
O14 Gd1 C7 144.59(13) . . ?
O1 Gd1 C7 26.25(12) . . ?
O2 Gd1 C7 26.26(12) . . ?
C6 C1 C2 120.8(5) . . ?
C6 C1 C7 119.4(4) . . ?
C2 C1 C7 119.8(4) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 C8 117.2(4) . . ?
C2 C3 C8 122.6(5) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 123.7(5) . . ?
C4 C5 N3 116.8(4) . . ?
C6 C5 N3 119.5(5) . . ?
C1 C6 C5 116.9(5) . . ?
C1 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
O2 C7 O1 122.2(4) . . ?
O2 C7 C1 118.6(4) . . ?
O1 C7 C1 119.2(4) . . ?
O2 C7 Gd1 61.2(2) . . ?
O1 C7 Gd1 61.0(2) . . ?
C1 C7 Gd1 176.4(3) . . ?
O4 C8 O3 124.4(5) . . ?
O4 C8 C3 121.5(5) . . ?
O3 C8 C3 114.1(4) . . ?
O6 N3 O5 125.1(5) . . ?
O6 N3 C5 117.5(5) . . ?
O5 N3 C5 117.5(5) . . ?
C11 C10 C15 120.0(4) . . ?
C11 C10 C16 118.9(4) . . ?
C15 C10 C16 121.0(4) . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 122.9(4) . . ?
C11 C12 N2 118.1(4) . . ?
C13 C12 N2 118.9(4) . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 C18 118.7(4) . . ?
C15 C14 C18 121.3(4) . . ?
C14 C15 C10 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
O8 C16 O7 124.8(4) . . ?
O8 C16 C10 118.8(4) . . ?
O7 C16 C10 116.4(4) . . ?
O10 N2 O9 123.6(5) . . ?
O10 N2 C12 118.4(4) . . ?
O9 N2 C12 118.0(4) . . ?
O12 C18 O11 124.0(4) . . ?
O12 C18 C14 119.0(4) . . ?
O11 C18 C14 117.0(4) . . ?
N1 C19 C20 120.3(5) . . ?
N1 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 116.3(5) . . ?
C20 C21 C21 122.1(5) . 2_566 ?
C22 C21 C21 121.6(6) . 2_566 ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
N1 C23 C22 120.6(5) . . ?
N1 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O15 N1 C19 120.3(4) . . ?
O15 N1 C23 119.0(4) . . ?
C19 N1 C23 120.7(4) . . ?
C7 O1 Gd1 92.7(3) . . ?
C7 O2 Gd1 92.5(3) . . ?
C8 O3 H3 110(5) . . ?
C16 O7 Gd1 175.4(3) . . ?
C16 O8 Gd1 127.4(3) . 2_675 ?
C18 O11 Gd1 172.6(3) . 2_665 ?
C18 O12 Gd1 129.3(3) . 1_445 ?
Gd1 O13 H13A 119(4) . . ?
Gd1 O13 H13B 131(4) . . ?
H13A O13 H13B 105(3) . . ?
Gd1 O14 H14A 120(4) . . ?
Gd1 O14 H14B 127(4) . . ?
H14A O14 H14B 107(3) . . ?
H16A O16 H16B 105(3) . . ?
H17A O17 H17B 105(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O11 2.329(3) 2_665 ?
Gd1 O7 2.350(3) . ?
Gd1 O12 2.360(3) 1_665 ?
Gd1 O13 2.404(3) . ?
Gd1 O8 2.423(3) 2_675 ?
Gd1 O14 2.435(3) . ?
Gd1 O1 2.489(3) . ?
Gd1 O2 2.493(3) . ?
Gd1 C7 2.842(5) . ?
C1 C6 1.387(7) . ?
C1 C2 1.397(7) . ?
C1 C7 1.510(6) . ?
C2 C3 1.395(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(7) . ?
C3 C8 1.491(7) . ?
C4 C5 1.372(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(7) . ?
C5 N3 1.481(6) . ?
C6 H6 0.9300 . ?
C7 O2 1.258(6) . ?
C7 O1 1.258(6) . ?
C8 O4 1.217(6) . ?
C8 O3 1.286(6) . ?
N3 O6 1.213(6) . ?
N3 O5 1.225(6) . ?
C10 C11 1.380(6) . ?
C10 C15 1.402(6) . ?
C10 C16 1.516(6) . ?
C11 C12 1.376(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(6) . ?
C12 N2 1.465(6) . ?
C13 C14 1.389(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(6) . ?
C14 C18 1.505(6) . ?
C15 H15 0.9300 . ?
C16 O8 1.248(5) . ?
C16 O7 1.260(5) . ?
N2 O10 1.216(6) . ?
N2 O9 1.223(6) . ?
C18 O12 1.250(6) . ?
C18 O11 1.267(5) . ?
C19 N1 1.336(6) . ?
C19 C20 1.360(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(7) . ?
C21 C21 1.471(10) 2_566 ?
C22 C23 1.363(7) . ?
C22 H22 0.9300 . ?
C23 N1 1.347(6) . ?
C23 H23 0.9300 . ?
N1 O15 1.328(5) . ?
O3 H3 0.82(2) . ?
O8 Gd1 2.423(3) 2_675 ?
O11 Gd1 2.329(3) 2_665 ?
O12 Gd1 2.360(3) 1_445 ?
O13 H13A 0.823(19) . ?
O13 H13B 0.812(19) . ?
O14 H14A 0.810(19) . ?
O14 H14B 0.816(19) . ?
O16 H16A 0.83(2) . ?
O16 H16B 0.82(2) . ?
O17 H17A 0.82(2) . ?
O17 H17B 0.82(2) . ?
