#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:43:21 +0300 (Fri, 05 May 2017) $
#$Revision: 196133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/57/4345736.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_4345736
loop_
_publ_author_name
'Biswas, Soumava'
'Chakraborty, Jayita'
'Singh Parmar, Vijay'
'Bera, Siba Prasad'
'Ganguli, Nirmal'
'Konar, Sanjit'
_publ_section_title
;
 Channel-Assisted Proton Conduction Behavior in Hydroxyl-Rich
 Lanthanide-Based Magnetic Metal-Organic Frameworks.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4956
_journal_page_last               4965
_journal_paper_doi               10.1021/acs.inorgchem.6b03147
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C7 H10 Gd O11, 3(H2 O)'
_chemical_formula_sum            'C7 H16 Gd O14'
_chemical_formula_weight         481.45
_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                101.048(2)
_cell_angle_beta                 101.805(2)
_cell_angle_gamma                96.546(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1139(4)
_cell_length_b                   8.7718(5)
_cell_length_c                   13.1543(8)
_cell_measurement_reflns_used    1783
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      3.18
_cell_volume                     669.07(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2744
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    5.035
_exptl_absorpt_correction_T_max  0.257
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0255
_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)+(0.0250P)²+3.0138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                2520
_reflns_number_total             2744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03147_si_002.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4345736.cif.
;
_cod_database_code               4345736
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
Gd1 Gd 0.74716(4) 0.21931(3) 0.724571(17) 0.00839(8) Uani 1 1 d D
O2 O 0.5017(5) -0.1998(4) 0.4515(2) 0.0139(7) Uani 1 1 d .
O9 O 0.0650(5) 0.1066(4) 0.8005(2) 0.0115(7) Uani 1 1 d .
O5 O 0.7669(5) 0.3569(4) 0.9097(2) 0.0124(7) Uani 1 1 d D
H5 H 0.683(7) 0.330(4) 0.951(2) 0.019 Uiso 1 1 d D
O4 O 1.0673(5) 0.4551(4) 0.8137(2) 0.0124(7) Uani 1 1 d D
H4 H 1.173(5) 0.509(3) 0.791(3) 0.019 Uiso 1 1 d D
O006 O 0.6595(5) 0.4792(4) 0.7124(2) 0.0134(7) Uani 1 1 d .
O8 O 0.6302(5) 0.0290(4) 0.8293(2) 0.0113(7) Uani 1 1 d D
H8 H 0.674(5) -0.064(2) 0.825(3) 0.017 Uiso 1 1 d D
O6 O 0.5053(5) 0.2127(4) 1.0103(3) 0.0133(7) Uani 1 1 d .
H6 H 0.4596 0.2464 1.0651 0.020 Uiso 1 1 calc R
O10 O 0.6583(5) 0.7138(4) 0.8154(3) 0.0148(7) Uani 1 1 d .
O7 O 0.3639(5) 0.2007(4) 0.7442(2) 0.0111(7) Uani 1 1 d .
O1W O 0.2172(5) 0.6077(4) 0.6786(3) 0.0214(8) Uani 1 1 d G
H1WA H 0.1508 0.5276 0.6271 0.032 Uiso 1 1 d G
H1WB H 0.3605 0.6023 0.6973 0.032 Uiso 1 1 d G
O3W O 0.8906(6) 0.1321(4) 0.4025(3) 0.0228(8) Uani 1 1 d G
H3WA H 1.0165 0.1049 0.3897 0.034 Uiso 1 1 d G
H3WB H 0.8758 0.2231 0.3871 0.034 Uiso 1 1 d G
O3 O 0.9927(5) 0.2535(4) 0.6107(3) 0.0155(7) Uani 1 1 d .
H3A H 0.9408 0.1871 0.5498 0.023 Uiso 1 1 d R
H3B H 1.1265 0.2368 0.6398 0.023 Uiso 1 1 d R
O1 O 0.6780(5) -0.0414(4) 0.6099(2) 0.0141(7) Uani 1 1 d .
O2W O 0.2458(7) 0.4390(6) 0.4864(3) 0.0359(10) Uani 1 1 d G
H2WA H 0.3772 0.4342 0.5253 0.054 Uiso 1 1 d G
H2WB H 0.2628 0.4614 0.4266 0.054 Uiso 1 1 d G
C7 C 0.4084(7) 0.0083(6) 0.8505(3) 0.0098(9) Uani 1 1 d D
H7 H 0.3355 -0.1037 0.8203 0.012 Uiso 1 1 calc R
C5 C 0.2678(7) 0.1152(5) 0.7940(3) 0.0092(9) Uani 1 1 d .
C6 C 0.4172(7) 0.0479(5) 0.9704(3) 0.0067(9) Uani 1 1 d .
H6A H 0.2624 0.0239 0.9830 0.008 Uiso 1 1 calc R
C4 C 0.8955(7) 0.5079(5) 0.9587(3) 0.0101(9) Uani 1 1 d D
H4A H 0.8006 0.5772 0.9937 0.012 Uiso 1 1 calc R
C1 C 0.5503(8) -0.0714(6) 0.5177(4) 0.0125(10) Uani 1 1 d .
C2 C 0.7436(7) 0.5913(6) 0.7916(4) 0.0119(9) Uani 1 1 d .
C3 C 0.9607(8) 0.5717(6) 0.8674(4) 0.0128(10) Uani 1 1 d D
H3 H 1.0660 0.6740 0.8947 0.015 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'
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
O3 Gd1 O7 146.11(11) . .
O3 Gd1 O9 78.04(11) . 1_655
O7 Gd1 O9 132.63(11) . 1_655
O3 Gd1 O1 78.84(12) . .
O7 Gd1 O1 92.74(11) . .
O9 Gd1 O1 77.83(10) 1_655 .
O3 Gd1 O006 87.05(11) . .
O7 Gd1 O006 77.36(11) . .
O9 Gd1 O006 137.68(11) 1_655 .
O1 Gd1 O006 137.87(11) . .
O3 Gd1 O2 74.61(11) . 2_656
O7 Gd1 O2 71.97(11) . 2_656
O9 Gd1 O2 138.22(10) 1_655 2_656
O1 Gd1 O2 66.38(11) . 2_656
O006 Gd1 O2 71.63(10) . 2_656
O3 Gd1 O5 130.82(11) . .
O7 Gd1 O5 73.85(10) . .
O9 Gd1 O5 85.58(10) 1_655 .
O1 Gd1 O5 142.05(11) . .
O006 Gd1 O5 74.70(11) . .
O2 Gd1 O5 136.11(10) 2_656 .
O3 Gd1 O8 140.32(11) . .
O7 Gd1 O8 63.49(10) . .
O9 Gd1 O8 69.43(10) 1_655 .
O1 Gd1 O8 72.72(11) . .
O006 Gd1 O8 132.47(10) . .
O2 Gd1 O8 116.38(11) 2_656 .
O5 Gd1 O8 69.52(11) . .
O3 Gd1 O4 69.40(11) . .
O7 Gd1 O4 125.89(10) . .
O9 Gd1 O4 74.58(11) 1_655 .
O1 Gd1 O4 141.35(10) . .
O006 Gd1 O4 63.10(10) . .
O2 Gd1 O4 122.31(11) 2_656 .
O5 Gd1 O4 61.56(10) . .
O8 Gd1 O4 120.27(10) . .
C1 O2 Gd1 119.7(3) . 2_656
C5 O9 Gd1 134.8(3) . 1_455
C4 O5 Gd1 124.0(3) . .
C4 O5 H5 108.7(14) . .
Gd1 O5 H5 126.7(15) . .
C3 O4 Gd1 105.0(2) . .
C3 O4 H4 105.0(17) . .
Gd1 O4 H4 134.7(19) . .
C2 O006 Gd1 117.9(3) . .
C7 O8 Gd1 122.9(3) . .
C7 O8 H8 105.5(16) . .
Gd1 O8 H8 123.0(16) . .
C6 O6 H6 109.5 . .
C5 O7 Gd1 128.0(3) . .
H1WA O1W H1WB 109.5 . .
H3WA O3W H3WB 109.5 . .
Gd1 O3 H3A 109.5 . .
Gd1 O3 H3B 109.3 . .
H3A O3 H3B 109.4 . .
C1 O1 Gd1 121.3(3) . .
H2WA O2W H2WB 109.5 . .
O8 C7 C5 108.0(4) . .
O8 C7 C6 112.1(3) . .
C5 C7 C6 110.2(3) . .
O8 C7 H7 108.9 . .
C5 C7 H7 108.9 . .
C6 C7 H7 108.9 . .
O9 C5 O7 126.0(4) . .
O9 C5 C7 116.4(4) . .
O7 C5 C7 117.6(4) . .
O6 C6 C7 107.8(4) . .
O6 C6 C6 108.1(4) . 2_657
C7 C6 C6 110.0(4) . 2_657
O6 C6 H6A 110.3 . .
C7 C6 H6A 110.3 . .
C6 C6 H6A 110.3 2_657 .
O5 C4 C3 104.6(3) . .
O5 C4 C4 109.8(5) . 2_767
C3 C4 C4 111.9(5) . 2_767
O5 C4 H4A 110.1 . .
C3 C4 H4A 110.1 . .
C4 C4 H4A 110.1 2_767 .
O2 C1 O1 127.4(4) . .
O2 C1 C1 117.1(5) . 2_656
O1 C1 C1 115.5(5) . 2_656
O006 C2 O10 125.1(4) . .
O006 C2 C3 116.7(4) . .
O10 C2 C3 118.0(4) . .
O4 C3 C4 106.1(4) . .
O4 C3 C2 109.6(4) . .
C4 C3 C2 108.5(4) . .
O4 C3 H3 110.8 . .
C4 C3 H3 110.8 . .
C2 C3 H3 110.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O3 2.361(3) .
Gd1 O7 2.400(3) .
Gd1 O9 2.403(3) 1_655
Gd1 O1 2.425(3) .
Gd1 O006 2.428(3) .
Gd1 O2 2.460(3) 2_656
Gd1 O5 2.474(3) .
Gd1 O8 2.491(3) .
Gd1 O4 2.587(3) .
O2 C1 1.248(6) .
O2 Gd1 2.460(3) 2_656
O9 C5 1.255(5) .
O9 Gd1 2.403(3) 1_455
O5 C4 1.421(5) .
O5 H5 0.869(9) .
O4 C3 1.425(5) .
O4 H4 0.889(10) .
O006 C2 1.260(6) .
O8 C7 1.438(5) .
O8 H8 0.882(10) .
O6 C6 1.440(5) .
O6 H6 0.8400 .
O10 C2 1.261(5) .
O7 C5 1.258(6) .
O1W H1WA 0.8701 .
O1W H1WB 0.8700 .
O3W H3WA 0.8700 .
O3W H3WB 0.8699 .
O3 H3A 0.8705 .
O3 H3B 0.8706 .
O1 C1 1.262(5) .
O2W H2WA 0.8700 .
O2W H2WB 0.8699 .
C7 C5 1.537(6) .
C7 C6 1.537(6) .
C7 H7 1.0000 .
C6 C6 1.568(8) 2_657
C6 H6A 1.0000 .
C4 C3 1.522(7) .
C4 C4 1.537(8) 2_767
C4 H4A 1.0000 .
C1 C1 1.563(9) 2_656
C2 C3 1.537(6) .
C3 H3 1.0000 .
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_1
_geom_torsion_site_symmetry_4
O3 Gd1 O5 C4 20.7(4) . .
O7 Gd1 O5 C4 -132.4(3) . .
O9 Gd1 O5 C4 90.8(3) 1_655 .
O1 Gd1 O5 C4 154.5(3) . .
O006 Gd1 O5 C4 -51.4(3) . .
O2 Gd1 O5 C4 -92.4(3) 2_656 .
O8 Gd1 O5 C4 160.4(3) . .
O4 Gd1 O5 C4 15.9(3) . .
O3 Gd1 O4 C3 140.6(3) . .
O7 Gd1 O4 C3 -4.7(3) . .
O9 Gd1 O4 C3 -136.6(3) 1_655 .
O1 Gd1 O4 C3 177.4(2) . .
O006 Gd1 O4 C3 43.2(3) . .
O2 Gd1 O4 C3 85.6(3) 2_656 .
O5 Gd1 O4 C3 -43.2(3) . .
O8 Gd1 O4 C3 -82.2(3) . .
O3 Gd1 O006 C2 -105.2(3) . .
O7 Gd1 O006 C2 105.1(3) . .
O9 Gd1 O006 C2 -36.6(4) 1_655 .
O1 Gd1 O006 C2 -175.0(3) . .
O2 Gd1 O006 C2 -180.0(3) 2_656 .
O5 Gd1 O006 C2 28.6(3) . .
O8 Gd1 O006 C2 70.7(4) . .
O4 Gd1 O006 C2 -36.9(3) . .
O3 Gd1 O8 C7 -150.3(3) . .
O7 Gd1 O8 C7 -1.9(3) . .
O9 Gd1 O8 C7 172.7(3) 1_655 .
O1 Gd1 O8 C7 -104.1(3) . .
O006 Gd1 O8 C7 36.1(3) . .
O2 Gd1 O8 C7 -52.6(3) 2_656 .
O5 Gd1 O8 C7 79.7(3) . .
O4 Gd1 O8 C7 115.9(3) . .
O3 Gd1 O7 C5 143.9(3) . .
O9 Gd1 O7 C5 -6.0(4) 1_655 .
O1 Gd1 O7 C5 70.0(3) . .
O006 Gd1 O7 C5 -151.4(4) . .
O2 Gd1 O7 C5 134.0(4) 2_656 .
O5 Gd1 O7 C5 -73.9(3) . .
O8 Gd1 O7 C5 0.8(3) . .
O4 Gd1 O7 C5 -108.7(3) . .
O3 Gd1 O1 C1 -79.3(3) . .
O7 Gd1 O1 C1 67.6(3) . .
O9 Gd1 O1 C1 -159.3(3) 1_655 .
O006 Gd1 O1 C1 -6.5(4) . .
O2 Gd1 O1 C1 -1.3(3) 2_656 .
O5 Gd1 O1 C1 134.6(3) . .
O8 Gd1 O1 C1 128.8(3) . .
O4 Gd1 O1 C1 -114.1(3) . .
Gd1 O8 C7 C5 2.6(4) . .
Gd1 O8 C7 C6 -118.9(3) . .
Gd1 O9 C5 O7 4.1(7) 1_455 .
Gd1 O9 C5 C7 -174.7(3) 1_455 .
Gd1 O7 C5 O9 -178.5(3) . .
Gd1 O7 C5 C7 0.2(5) . .
O8 C7 C5 O9 177.1(4) . .
C6 C7 C5 O9 -60.3(5) . .
O8 C7 C5 O7 -1.8(5) . .
C6 C7 C5 O7 120.9(4) . .
O8 C7 C6 O6 64.2(4) . .
C5 C7 C6 O6 -56.0(4) . .
O8 C7 C6 C6 -53.4(6) . 2_657
C5 C7 C6 C6 -173.7(4) . 2_657
Gd1 O5 C4 C3 12.8(4) . .
Gd1 O5 C4 C4 -107.4(4) . 2_767
Gd1 O2 C1 O1 -178.6(4) 2_656 .
Gd1 O2 C1 C1 -0.8(7) 2_656 2_656
Gd1 O1 C1 O2 180.0(4) . .
Gd1 O1 C1 C1 2.1(6) . 2_656
Gd1 O006 C2 O10 -152.9(4) . .
Gd1 O006 C2 C3 23.9(5) . .
Gd1 O4 C3 C4 68.7(3) . .
Gd1 O4 C3 C2 -48.3(4) . .
O5 C4 C3 O4 -53.8(4) . .
C4 C4 C3 O4 65.0(5) 2_767 .
O5 C4 C3 C2 63.9(4) . .
C4 C4 C3 C2 -177.3(4) 2_767 .
O006 C2 C3 O4 20.3(6) . .
O10 C2 C3 O4 -162.7(4) . .
O006 C2 C3 C4 -95.1(5) . .
O10 C2 C3 C4 81.9(5) . .
