#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/31/7223147.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_7223147
loop_
_publ_author_name
'Shen, Lanlan'
'Yang, Lu'
'Fan, Yong'
'Wang, Li'
'Xu, Jianing'
_publ_section_title
;
 Construction of a series of lanthanide metal--organic frameworks:
 synthesis, structure, luminescence and white light emission
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9363
_journal_paper_doi               10.1039/C5CE01718A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C11 H3 Gd2 N O20'
_chemical_formula_weight         783.64
_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
_audit_update_record
;
2015-08-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.86(3)
_cell_angle_beta                 102.68(3)
_cell_angle_gamma                106.85(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2340(16)
_cell_length_b                   10.489(2)
_cell_length_c                   13.085(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1044.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10291
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    6.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+2.1618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                4336
_reflns_number_total             4714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01718a2.cif
_cod_data_source_block           y
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223145--7223147.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223147
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
C1 C 1.1087(6) 0.4288(5) 0.8454(4) 0.0146(9) Uani 1 1 d .
C2 C 0.0012(6) 0.3056(5) 0.7618(4) 0.0168(9) Uani 1 1 d .
C3 C 0.5558(6) 0.0144(5) 0.9588(4) 0.0146(9) Uani 1 1 d .
C4 C 0.4671(6) 0.2939(5) 0.7094(4) 0.0151(9) Uani 1 1 d .
C5 C 0.3538(6) 0.1537(5) 0.6567(4) 0.0163(9) Uani 1 1 d .
C6 C 0.3532(8) 0.1042(5) 0.5577(4) 0.0254(11) Uani 1 1 d .
H6 H 0.4190 0.1578 0.5181 0.031 Uiso 1 1 calc R
C7 C 0.2523(7) -0.0283(5) 0.5168(4) 0.0251(11) Uani 1 1 d .
C8 C 0.1479(7) -0.1027(5) 0.5768(4) 0.0220(10) Uani 1 1 d .
H8 H 0.0737 -0.1897 0.5507 0.026 Uiso 1 1 calc R
C9 C 0.1591(6) -0.0422(4) 0.6769(4) 0.0148(9) Uani 1 1 d .
C10 C 1.0952(6) 0.5300(5) 0.5374(4) 0.0157(9) Uani 1 1 d .
C11 C 1.0599(6) 0.8853(4) 0.7523(4) 0.0160(9) Uani 1 1 d .
Gd1 Gd 0.27924(2) 0.181873(19) 0.899751(15) 0.01147(9) Uani 1 1 d .
Gd2 Gd 0.83249(3) 0.53776(2) 0.688911(16) 0.01111(9) Uani 1 1 d .
N1 N 0.2598(5) 0.0827(4) 0.7167(3) 0.0138(8) Uani 1 1 d .
O1 O 0.0815(4) -0.0488(3) 0.8406(3) 0.0174(7) Uani 1 1 d .
O2 O 0.0242(5) 0.1969(4) 0.7748(3) 0.0246(8) Uani 1 1 d .
O3 O 0.3335(4) 0.0452(4) 1.0401(3) 0.0192(7) Uani 1 1 d .
O4 O 0.2314(4) 0.4118(3) 0.9135(3) 0.0189(7) Uani 1 1 d .
O5 O 0.5246(4) 0.0971(3) 0.8983(3) 0.0182(7) Uani 1 1 d .
O6 O 1.0663(5) 0.5342(3) 0.8375(3) 0.0191(7) Uani 1 1 d .
O7 O 0.4547(5) 0.3294(3) 0.8009(3) 0.0209(7) Uani 1 1 d .
O8 O 0.8917(5) 0.3260(4) 0.6837(3) 0.0258(8) Uani 1 1 d .
O9 O 0.7801(5) 0.4725(4) 0.5016(3) 0.0229(8) Uani 1 1 d .
O10 O 0.0830(5) 0.1838(4) 1.0127(3) 0.0241(8) Uani 1 1 d .
O11 O 0.9607(5) 0.7669(3) 0.7210(3) 0.0226(8) Uani 1 1 d .
O12 O 0.5099(5) 0.3326(4) 1.0390(3) 0.0235(8) Uani 1 1 d .
O13 O 0.6094(5) 0.6425(4) 0.6153(3) 0.0299(9) Uani 1 1 d .
O14 O 0.5633(5) 0.3647(4) 0.6598(3) 0.0222(8) Uani 1 1 d .
O15 O 0.7255(5) 0.5702(4) 0.8388(3) 0.0296(9) Uani 1 1 d .
O16 O 1.1023(5) 0.5776(4) 0.6286(3) 0.0218(7) Uani 1 1 d .
O17 O 0.6559(7) 0.9018(5) 0.7284(4) 0.0435(11) Uani 1 1 d .
O18 O 0.6410(6) 0.2346(5) 0.2081(4) 0.0403(11) Uani 1 1 d .
O19 O 0.8488(5) 0.3085(4) 0.9532(4) 0.0336(9) Uani 1 1 d .
O20 O 0.2642(7) -0.0777(4) 0.4232(3) 0.0419(12) Uani 1 1 d .
H20 H 0.2108 -0.0463 0.3762 0.063 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
O4 C1 O6 127.5(4) 1_655 .
O4 C1 C2 115.3(4) 1_655 1_655
O6 C1 C2 117.2(4) . 1_655
O2 C2 O8 125.1(5) . 1_455
O2 C2 C1 118.7(4) . 1_455
O8 C2 C1 116.1(4) 1_455 1_455
O3 C3 O5 126.8(4) 2_657 .
O3 C3 C3 117.3(5) 2_657 2_657
O5 C3 C3 115.9(5) . 2_657
O14 C4 O7 125.3(4) . .
O14 C4 C5 118.1(4) . .
O7 C4 C5 116.5(4) . .
N1 C5 C6 123.4(4) . .
N1 C5 C4 114.3(4) . .
C6 C5 C4 122.3(4) . .
C5 C6 C7 118.9(5) . .
O20 C7 C6 117.8(5) . .
O20 C7 C8 123.7(5) . .
C6 C7 C8 118.5(5) . .
C9 C8 C7 117.6(4) . .
N1 C9 C8 123.4(4) . .
N1 C9 C11 113.8(4) . 1_445
C8 C9 C11 122.8(4) . 1_445
O16 C10 O9 127.9(5) . 2_766
O16 C10 C10 115.0(5) . 2_766
O9 C10 C10 117.1(5) 2_766 2_766
O1 C11 O11 125.2(4) 1_665 .
O1 C11 C9 116.6(4) 1_665 1_665
O11 C11 C9 118.1(4) . 1_665
O12 Gd1 O2 135.90(12) . .
O12 Gd1 O10 87.49(14) . .
O2 Gd1 O10 78.60(14) . .
O12 Gd1 O5 77.46(13) . .
O2 Gd1 O5 137.98(13) . .
O10 Gd1 O5 137.04(12) . .
O12 Gd1 O7 77.91(13) . .
O2 Gd1 O7 87.02(13) . .
O10 Gd1 O7 140.86(13) . .
O5 Gd1 O7 74.98(12) . .
O12 Gd1 O3 74.73(12) . .
O2 Gd1 O3 135.70(13) . .
O10 Gd1 O3 70.92(12) . .
O5 Gd1 O3 66.35(11) . .
O7 Gd1 O3 136.36(12) . .
O12 Gd1 O1 146.15(12) . .
O2 Gd1 O1 73.24(12) . .
O10 Gd1 O1 82.14(13) . .
O5 Gd1 O1 88.47(12) . .
O7 Gd1 O1 128.20(11) . .
O3 Gd1 O1 71.42(12) . .
O12 Gd1 N1 134.65(13) . .
O2 Gd1 N1 68.51(13) . .
O10 Gd1 N1 137.78(13) . .
O5 Gd1 N1 69.47(12) . .
O7 Gd1 N1 64.36(12) . .
O3 Gd1 N1 116.33(12) . .
O1 Gd1 N1 63.86(12) . .
O12 Gd1 O4 70.88(12) . .
O2 Gd1 O4 65.02(12) . .
O10 Gd1 O4 70.80(12) . .
O5 Gd1 O4 136.67(12) . .
O7 Gd1 O4 70.12(12) . .
O3 Gd1 O4 128.79(12) . .
O1 Gd1 O4 133.56(11) . .
N1 Gd1 O4 114.86(12) . .
O11 Gd2 O14 143.67(14) . .
O11 Gd2 O15 84.48(14) . .
O14 Gd2 O15 74.67(13) . .
O11 Gd2 O9 106.80(13) . .
O14 Gd2 O9 80.69(13) . .
O15 Gd2 O9 150.14(13) . .
O11 Gd2 O8 143.94(14) . .
O14 Gd2 O8 72.05(14) . .
O15 Gd2 O8 109.11(15) . .
O9 Gd2 O8 78.24(13) . .
O11 Gd2 O6 84.96(13) . .
O14 Gd2 O6 117.09(13) . .
O15 Gd2 O6 75.75(14) . .
O9 Gd2 O6 131.68(12) . .
O8 Gd2 O6 67.41(12) . .
O11 Gd2 O16 75.21(13) . .
O14 Gd2 O16 137.03(13) . .
O15 Gd2 O16 142.94(13) . .
O9 Gd2 O16 66.68(12) . .
O8 Gd2 O16 74.45(14) . .
O6 Gd2 O16 71.92(12) . .
O11 Gd2 O13 71.87(14) . .
O14 Gd2 O13 75.29(14) . .
O15 Gd2 O13 79.63(15) . .
O9 Gd2 O13 78.00(14) . .
O8 Gd2 O13 142.10(13) . .
O6 Gd2 O13 147.57(13) . .
O16 Gd2 O13 121.06(14) . .
C9 N1 C5 118.1(4) . .
C9 N1 Gd1 121.4(3) . .
C5 N1 Gd1 120.5(3) . .
C11 O1 Gd1 124.3(3) 1_445 .
C2 O2 Gd1 121.3(3) . .
C3 O3 Gd1 119.5(3) 2_657 .
C1 O4 Gd1 117.9(3) 1_455 .
C3 O5 Gd1 120.3(3) . .
C1 O6 Gd2 119.2(3) . .
C4 O7 Gd1 124.1(3) . .
C2 O8 Gd2 119.4(3) 1_655 .
C10 O9 Gd2 120.0(3) 2_766 .
C11 O11 Gd2 166.5(3) . .
C4 O14 Gd2 140.8(3) . .
C10 O16 Gd2 119.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.255(6) 1_655
C1 O6 1.257(6) .
C1 C2 1.540(7) 1_655
C2 O2 1.226(6) .
C2 O8 1.280(6) 1_455
C2 C1 1.540(7) 1_455
C3 O3 1.244(6) 2_657
C3 O5 1.256(6) .
C3 C3 1.554(9) 2_657
C4 O14 1.244(6) .
C4 O7 1.264(6) .
C4 C5 1.514(6) .
C5 N1 1.335(6) .
C5 C6 1.361(7) .
C6 C7 1.394(7) .
C7 O20 1.332(6) .
C7 C8 1.399(7) .
C8 C9 1.389(7) .
C9 N1 1.328(6) .
C9 C11 1.520(6) 1_445
C10 O16 1.244(6) .
C10 O9 1.248(6) 2_766
C10 C10 1.577(9) 2_766
C11 O1 1.256(6) 1_665
C11 O11 1.255(6) .
C11 C9 1.520(6) 1_665
Gd1 O12 2.403(4) .
Gd1 O2 2.414(4) .
Gd1 O10 2.421(4) .
Gd1 O5 2.435(3) .
Gd1 O7 2.439(3) .
Gd1 O3 2.448(3) .
Gd1 O1 2.452(3) .
Gd1 N1 2.499(4) .
Gd1 O4 2.555(3) .
Gd2 O11 2.295(3) .
Gd2 O14 2.358(3) .
Gd2 O15 2.362(4) .
Gd2 O9 2.409(4) .
Gd2 O8 2.408(4) .
Gd2 O6 2.428(4) .
Gd2 O16 2.451(4) .
Gd2 O13 2.458(4) .
O1 C11 1.256(6) 1_445
O3 C3 1.244(6) 2_657
O4 C1 1.255(6) 1_455
O8 C2 1.280(6) 1_655
O9 C10 1.248(6) 2_766
