#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:16:35 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345008.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_4345008
loop_
_publ_author_name
'Wu, Ya-Pan'
'Xu, Guo-Wang'
'Dong, Wen-Wen'
'Zhao, Jun'
'Li, Dong-Sheng'
'Zhang, Jian'
'Bu, Xianhui'
_publ_section_title
;
 Anionic Lanthanide MOFs as a Platform for Iron-Selective Sensing,
 Systematic Color Tuning, and Efficient Nanoparticle Catalysis.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1402
_journal_page_last               1411
_journal_paper_doi               10.1021/acs.inorgchem.6b02476
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '0.5(C52 H36 Gd2 N4 O20), C2 H8 N'
_chemical_formula_sum            'C28 H22 Gd N3 O10'
_chemical_formula_weight         717.73
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;
_cell_angle_alpha                90
_cell_angle_beta                 120.189(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.48(2)
_cell_length_b                   11.414(7)
_cell_length_c                   11.932(7)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     2764(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 49.6982
              2theta: 29.5020
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 49.6982
              2theta: 29.5020
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 49.6982
              2theta: 29.5020
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.002526
_diffrn_orient_matrix_UB_12      -0.045537
_diffrn_orient_matrix_UB_13      -0.018662
_diffrn_orient_matrix_UB_21      0.005711
_diffrn_orient_matrix_UB_22      -0.033425
_diffrn_orient_matrix_UB_23      0.080786
_diffrn_orient_matrix_UB_31      -0.086072
_diffrn_orient_matrix_UB_32      -0.044126
_diffrn_orient_matrix_UB_33      -0.012173
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.047
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+0.7621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3049
_reflns_number_total             3168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02476_si_003.cif
_cod_data_source_block           Gd-MOFs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345008.cif.
;
_cod_database_code               4345008
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.709
_shelx_estimated_absorpt_t_min   0.639
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H2B(0.5) H2A(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2B,H2A)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12)
3.d Idealised Me refined as rotating group:
 C14(H14C,H14A,H14B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.0000 0.43631(2) 0.2500 0.02333(11) Uani 1 2 d S T P
C1 C 0.04732(18) 0.2527(3) 0.0962(3) 0.0319(8) Uani 1 1 d . . .
C2 C 0.09525(18) 0.2176(3) 0.2354(3) 0.0284(7) Uani 1 1 d . . .
C3 C 0.1461(2) 0.1413(4) 0.2672(4) 0.0404(9) Uani 1 1 d . . .
H3 H 0.1522 0.1078 0.2029 0.048 Uiso 1 1 calc R . .
C4 C 0.1885(2) 0.1145(4) 0.3968(4) 0.0430(10) Uani 1 1 d . . .
H4 H 0.2238 0.0639 0.4198 0.052 Uiso 1 1 calc R . .
C5 C 0.17832(18) 0.1631(3) 0.4922(3) 0.0311(7) Uani 1 1 d . . .
C6 C 0.1252(2) 0.2397(4) 0.4494(4) 0.0377(9) Uani 1 1 d . . .
H6 H 0.1172 0.2731 0.5113 0.045 Uiso 1 1 calc R . .
C7 C 0.22285(18) 0.1403(4) 0.6325(4) 0.0316(8) Uani 1 1 d . . .
C8 C 0.2716(3) 0.0558(4) 0.6755(5) 0.0477(13) Uani 1 1 d . . .
H8 H 0.2747 0.0090 0.6149 0.057 Uiso 1 1 calc R . .
C9 C 0.3158(2) 0.0389(4) 0.8055(4) 0.0432(10) Uani 1 1 d . . .
H9 H 0.3479 -0.0188 0.8309 0.052 Uiso 1 1 calc R . .
C10 C 0.31294(18) 0.1063(3) 0.8979(4) 0.0294(7) Uani 1 1 d . . .
C11 C 0.2636(3) 0.1887(5) 0.8575(4) 0.0560(14) Uani 1 1 d . . .
H11 H 0.2602 0.2338 0.9187 0.067 Uiso 1 1 calc R . .
C12 C 0.2191(2) 0.2053(5) 0.7271(4) 0.0567(14) Uani 1 1 d . . .
H12 H 0.1861 0.2611 0.7023 0.068 Uiso 1 1 calc R . .
C13 C 0.3618(2) 0.0897(4) 1.0408(4) 0.0320(8) Uani 1 1 d . . .
C14 C -0.0568(4) -0.0934(6) 0.2282(8) 0.080(2) Uani 1 1 d . . .
H14C H -0.0453 -0.0475 0.3041 0.120 Uiso 1 1 calc GR . .
H14A H -0.0929 -0.1443 0.2107 0.120 Uiso 1 1 calc GR . .
H14B H -0.0694 -0.0423 0.1556 0.120 Uiso 1 1 calc GR . .
N1 N 0.08483(16) 0.2684(3) 0.3248(3) 0.0328(7) Uani 1 1 d . . .
N2 N 0.0000 -0.1636(5) 0.2500 0.0471(13) Uani 1 2 d S T P
H2B H 0.0119 -0.2096 0.3185 0.057 Uiso 0.5 1 calc R . .
H2A H -0.0119 -0.2096 0.1815 0.057 Uiso 0.5 1 calc R . .
O1 O 0.00912(13) 0.3383(2) 0.0814(2) 0.0323(6) Uani 1 1 d . . .
O2 O 0.04905(19) 0.1984(3) 0.0093(3) 0.0560(9) Uani 1 1 d . . .
O3 O 0.35788(16) 0.1561(3) 1.1194(3) 0.0508(8) Uani 1 1 d . . .
O4 O 0.40265(13) 0.0068(3) 1.0707(3) 0.0357(6) Uani 1 1 d . . .
O5 O -0.03898(16) 0.5872(3) 0.3313(3) 0.0403(7) Uani 1 1 d . . .
H5A H -0.0649 0.6319 0.2694 0.060 Uiso 1 1 d GR . .
H5B H -0.0064 0.6269 0.3876 0.060 Uiso 1 1 d GR . .
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
N1 Gd1 N1 84.00(17) . 2
O1 Gd1 N1 75.09(10) . 2
O1 Gd1 N1 75.09(10) 2 .
O1 Gd1 N1 64.23(10) 2 2
O1 Gd1 N1 64.23(10) . .
O1 Gd1 O1 124.49(13) 2 .
O4 Gd1 N1 73.21(11) 3_454 2
O4 Gd1 N1 73.21(11) 4_556 .
O4 Gd1 N1 142.90(10) 3_454 .
O4 Gd1 N1 142.90(10) 4_556 2
O4 Gd1 O1 117.75(11) 4_556 .
O4 Gd1 O1 117.75(11) 3_454 2
O4 Gd1 O1 81.55(10) 3_454 .
O4 Gd1 O1 81.55(10) 4_556 2
O4 Gd1 O4 139.98(15) 4_556 3_454
O4 Gd1 O5 74.07(11) 3_454 .
O4 Gd1 O5 77.18(12) 3_454 2
O4 Gd1 O5 77.18(12) 4_556 .
O4 Gd1 O5 74.07(11) 4_556 2
O5 Gd1 N1 106.92(12) . 2
O5 Gd1 N1 141.90(11) . .
O5 Gd1 N1 106.92(12) 2 .
O5 Gd1 N1 141.90(11) 2 2
O5 Gd1 O1 153.45(10) . .
O5 Gd1 O1 77.34(11) . 2
O5 Gd1 O1 153.45(10) 2 2
O5 Gd1 O1 77.34(11) 2 .
O5 Gd1 O5 87.03(18) 2 .
O1 C1 C2 115.8(3) . .
O2 C1 C2 118.0(3) . .
O2 C1 O1 126.1(4) . .
C3 C2 C1 122.3(3) . .
N1 C2 C1 115.1(3) . .
N1 C2 C3 122.5(3) . .
C2 C3 H3 120.4 . .
C2 C3 C4 119.1(4) . .
C4 C3 H3 120.5 . .
C3 C4 H4 120.0 . .
C3 C4 C5 120.1(4) . .
C5 C4 H4 120.0 . .
C4 C5 C6 116.2(3) . .
C4 C5 C7 122.6(3) . .
C6 C5 C7 121.1(3) . .
C5 C6 H6 117.9 . .
N1 C6 C5 124.3(3) . .
N1 C6 H6 117.9 . .
C8 C7 C5 121.5(4) . .
C8 C7 C12 116.7(4) . .
C12 C7 C5 121.7(4) . .
C7 C8 H8 119.0 . .
C9 C8 C7 121.9(4) . .
C9 C8 H8 119.0 . .
C8 C9 H9 119.6 . .
C10 C9 C8 120.8(4) . .
C10 C9 H9 119.6 . .
C9 C10 C11 118.2(4) . .
C9 C10 C13 121.3(4) . .
C11 C10 C13 120.5(4) . .
C10 C11 H11 119.5 . .
C10 C11 C12 121.0(4) . .
C12 C11 H11 119.5 . .
C7 C12 H12 119.3 . .
C11 C12 C7 121.3(4) . .
C11 C12 H12 119.3 . .
O3 C13 C10 118.1(4) . .
O3 C13 O4 125.2(4) . .
O4 C13 C10 116.7(4) . .
H14C C14 H14A 109.5 . .
H14C C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
C2 N1 Gd1 117.7(2) . .
C2 N1 C6 117.8(3) . .
C6 N1 Gd1 123.9(3) . .
C14 N2 C14 113.5(8) 2 .
C14 N2 H2B 108.9 2 .
C14 N2 H2B 108.9 . .
C14 N2 H2A 108.9 2 .
C14 N2 H2A 108.9 . .
H2B N2 H2A 107.7 . .
C1 O1 Gd1 126.3(2) . .
C13 O4 Gd1 139.9(3) . 3_546
Gd1 O5 H5A 109.5 . .
Gd1 O5 H5B 109.2 . .
H5A O5 H5B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 N1 2.578(3) 2
Gd1 N1 2.578(3) .
Gd1 O1 2.403(3) .
Gd1 O1 2.403(3) 2
Gd1 O4 2.352(3) 3_454
Gd1 O4 2.352(3) 4_556
Gd1 O5 2.374(3) 2
Gd1 O5 2.374(3) .
C1 C2 1.518(5) .
C1 O1 1.277(5) .
C1 O2 1.226(5) .
C2 C3 1.369(5) .
C2 N1 1.340(5) .
C3 H3 0.9300 .
C3 C4 1.388(6) .
C4 H4 0.9300 .
C4 C5 1.392(5) .
C5 C6 1.392(5) .
C5 C7 1.484(5) .
C6 H6 0.9300 .
C6 N1 1.341(5) .
C7 C8 1.384(6) .
C7 C12 1.390(6) .
C8 H8 0.9300 .
C8 C9 1.379(7) .
C9 H9 0.9300 .
C9 C10 1.374(6) .
C10 C11 1.377(6) .
C10 C13 1.514(5) .
C11 H11 0.9300 .
C11 C12 1.383(6) .
C12 H12 0.9300 .
C13 O3 1.244(5) .
C13 O4 1.264(5) .
C14 H14C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 N2 1.463(7) .
N2 C14 1.462(7) 2
N2 H2B 0.8900 .
N2 H2A 0.8900 .
O4 Gd1 2.352(3) 3_546
O5 H5A 0.8517 .
O5 H5B 0.8516 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 179.1(4) .
C1 C2 N1 Gd1 -9.5(4) .
C1 C2 N1 C6 179.2(4) .
C2 C1 O1 Gd1 -5.5(5) .
C2 C3 C4 C5 1.3(7) .
C3 C2 N1 Gd1 169.3(3) .
C3 C2 N1 C6 -2.0(6) .
C3 C4 C5 C6 -1.3(7) .
C3 C4 C5 C7 -178.4(4) .
C4 C5 C6 N1 -0.3(7) .
C4 C5 C7 C8 -9.6(7) .
C4 C5 C7 C12 168.2(5) .
C5 C6 N1 Gd1 -168.7(3) .
C5 C6 N1 C2 1.9(7) .
C5 C7 C8 C9 175.9(5) .
C5 C7 C12 C11 -175.7(5) .
C6 C5 C7 C8 173.4(4) .
C6 C5 C7 C12 -8.9(7) .
C7 C5 C6 N1 176.8(4) .
C7 C8 C9 C10 0.0(9) .
C8 C7 C12 C11 2.2(8) .
C8 C9 C10 C11 1.8(8) .
C8 C9 C10 C13 -179.1(5) .
C9 C10 C11 C12 -1.6(8) .
C9 C10 C13 O3 177.7(4) .
C9 C10 C13 O4 -4.0(6) .
C10 C11 C12 C7 -0.5(9) .
C10 C13 O4 Gd1 168.2(3) 3_546
C11 C10 C13 O3 -3.3(6) .
C11 C10 C13 O4 175.1(4) .
C12 C7 C8 C9 -2.0(8) .
C13 C10 C11 C12 179.3(5) .
N1 C2 C3 C4 0.4(7) .
O1 C1 C2 C3 -169.0(4) .
O1 C1 C2 N1 9.8(5) .
O2 C1 C2 C3 10.3(6) .
O2 C1 C2 N1 -170.9(4) .
O2 C1 O1 Gd1 175.3(3) .
O3 C13 O4 Gd1 -13.6(7) 3_546
