#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:52:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215341.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_7215341
loop_
_publ_author_name
'Shi, Lian-Xu'
'Xu, Xuan'
'Wu, Chuan-De'
_publ_section_title
;
 Five intercalating coordination networks based on an identical anionic
 lamella and diverse hydrated cations
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6027
_journal_paper_doi               10.1039/c1ce05613a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C18 H30 Cu Gd2 N2 O30'
_chemical_formula_weight         1132.48
_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                93.603(6)
_cell_angle_beta                 101.819(6)
_cell_angle_gamma                109.742(6)
_cell_formula_units_Z            1
_cell_length_a                   8.6552(10)
_cell_length_b                   9.2760(11)
_cell_length_c                   10.6950(11)
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.97
_cell_volume                     782.89(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7707
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.984
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             549
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.348
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0457
_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)+(0.0689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2223
_reflns_number_total             2661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05613a.txt
_cod_data_source_block           New3
_cod_original_cell_volume        782.89(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215341
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 0.28741(5) 0.83912(5) 0.35525(4) 0.02434(18) Uani 1 1 d .
Cu1 Cu -0.5000 0.5000 0.0000 0.0610(6) Uani 1 2 d S
O1 O -0.3244(7) 1.2800(7) 0.4493(5) 0.0295(14) Uani 1 1 d .
O2 O -0.2330(8) 1.3986(8) 0.2898(6) 0.0446(17) Uani 1 1 d .
O3 O 0.0498(13) 1.3639(8) 0.1507(7) 0.070(3) Uani 1 1 d .
O4 O 0.1216(8) 1.5808(7) 0.2787(6) 0.0386(16) Uani 1 1 d .
O5 O 0.3876(7) 1.0626(6) 0.5277(5) 0.0308(14) Uani 1 1 d .
O6 O 0.4971(8) 1.2813(7) 0.6585(6) 0.0375(15) Uani 1 1 d .
O7 O 0.1940(8) 1.0687(8) 0.7432(6) 0.0427(17) Uani 1 1 d .
O8 O -0.0621(7) 1.0813(7) 0.7317(5) 0.0316(14) Uani 1 1 d .
O9 O 0.4143(9) 1.0719(7) 0.2678(6) 0.051(2) Uani 1 1 d .
H9A H 0.4650 1.1509 0.3194 0.061 Uiso 1 1 d .
H9B H 0.4510 1.0721 0.2028 0.061 Uiso 1 1 d .
O10 O 0.2655(11) 0.7884(8) 0.1267(7) 0.060(2) Uani 1 1 d .
H10A H 0.3143 0.8599 0.0910 0.072 Uiso 1 1 d .
H10B H 0.2334 0.6934 0.1160 0.072 Uiso 1 1 d .
O11 O -0.2216(11) 0.4920(9) 0.0239(7) 0.060(2) Uani 1 1 d .
H11A H -0.2176 0.5485 -0.0325 0.072 Uiso 1 1 d .
H11B H -0.1428 0.4982 0.0849 0.072 Uiso 1 1 d .
O12 O -0.5991(12) 0.2718(9) -0.0297(7) 0.075(3) Uani 1 1 d .
H12A H -0.6077 0.2294 -0.1033 0.090 Uiso 1 1 d .
H12B H -0.5216 0.2450 0.0172 0.090 Uiso 1 1 d .
O13 O -0.5102(10) 0.5165(9) -0.1860(7) 0.058(2) Uani 1 1 d .
H13A H -0.5182 0.4389 -0.2318 0.070 Uiso 1 1 d .
H13B H -0.5997 0.5271 -0.2180 0.070 Uiso 1 1 d .
OW1 O 0.3412(15) 0.9102(11) -0.0921(9) 0.087(3) Uani 1 1 d .
H10C H 0.2497 0.9275 -0.1106 0.105 Uiso 1 1 d .
H10D H 0.3109 0.8169 -0.1169 0.105 Uiso 1 1 d .
OW2 O -0.8579(17) 0.1231(11) 0.0733(8) 0.105(4) Uani 1 1 d .
H10E H -0.9174 0.1576 0.1066 0.126 Uiso 1 1 d .
H10F H -0.7597 0.1795 0.1043 0.126 Uiso 1 1 d .
N1 N -0.0503(8) 1.2244(7) 0.5305(6) 0.0210(15) Uani 1 1 d .
C1 C -0.0518(10) 1.3042(9) 0.4298(7) 0.0233(18) Uani 1 1 d .
C2 C 0.0841(10) 1.3517(9) 0.3708(8) 0.0239(18) Uani 1 1 d .
C3 C 0.2206(11) 1.3106(9) 0.4201(8) 0.0269(19) Uani 1 1 d .
H3A H 0.3126 1.3389 0.3827 0.032 Uiso 1 1 calc R
C4 C 0.2253(10) 1.2279(9) 0.5244(7) 0.0230(18) Uani 1 1 d .
C5 C 0.0851(10) 1.1898(9) 0.5777(8) 0.0256(19) Uani 1 1 d .
C6 C -0.2178(10) 1.3313(9) 0.3858(8) 0.0250(19) Uani 1 1 d .
C7 C 0.0858(10) 1.4404(10) 0.2573(8) 0.0274(19) Uani 1 1 d .
C8 C 0.3747(10) 1.1845(10) 0.5754(8) 0.0262(19) Uani 1 1 d .
C9 C 0.0728(11) 1.1050(10) 0.6948(8) 0.028(2) Uani 1 1 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'
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'
Cu Cu 0.3201 1.2651 '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 Gd1 O8 91.4(2) 1_545 2_576
O4 Gd1 O9 137.9(2) 1_545 .
O8 Gd1 O9 74.9(2) 2_576 .
O4 Gd1 O10 70.5(2) 1_545 .
O8 Gd1 O10 78.8(2) 2_576 .
O9 Gd1 O10 67.9(2) . .
O4 Gd1 O1 78.6(2) 1_545 2_576
O8 Gd1 O1 127.07(19) 2_576 2_576
O9 Gd1 O1 141.0(2) . 2_576
O10 Gd1 O1 140.3(2) . 2_576
O4 Gd1 O5 149.3(2) 1_545 .
O8 Gd1 O5 87.9(2) 2_576 .
O9 Gd1 O5 71.2(2) . .
O10 Gd1 O5 138.9(2) . .
O1 Gd1 O5 77.47(19) 2_576 .
O4 Gd1 O6 77.3(2) 1_545 2_676
O8 Gd1 O6 154.1(2) 2_576 2_676
O9 Gd1 O6 97.9(3) . 2_676
O10 Gd1 O6 75.5(3) . 2_676
O1 Gd1 O6 73.9(2) 2_576 2_676
O5 Gd1 O6 113.66(19) . 2_676
O4 Gd1 N1 74.4(2) 1_545 2_576
O8 Gd1 N1 64.4(2) 2_576 2_576
O9 Gd1 N1 129.0(2) . 2_576
O10 Gd1 N1 127.6(3) . 2_576
O1 Gd1 N1 62.81(19) 2_576 2_576
O5 Gd1 N1 77.67(19) . 2_576
O6 Gd1 N1 131.8(2) 2_676 2_576
O4 Gd1 O5 124.1(2) 1_545 2_676
O8 Gd1 O5 144.25(19) 2_576 2_676
O9 Gd1 O5 75.1(2) . 2_676
O10 Gd1 O5 107.1(2) . 2_676
O1 Gd1 O5 70.61(18) 2_576 2_676
O5 Gd1 O5 64.1(2) . 2_676
O6 Gd1 O5 50.16(18) 2_676 2_676
N1 Gd1 O5 124.65(19) 2_576 2_676
O4 Gd1 C8 100.1(2) 1_545 2_676
O8 Gd1 C8 162.6(2) 2_576 2_676
O9 Gd1 C8 87.8(2) . 2_676
O10 Gd1 C8 92.7(3) . 2_676
O1 Gd1 C8 68.6(2) 2_576 2_676
O5 Gd1 C8 88.8(2) . 2_676
O6 Gd1 C8 25.0(2) 2_676 2_676
N1 Gd1 C8 131.3(2) 2_576 2_676
O5 Gd1 C8 25.26(19) 2_676 2_676
O12 Cu1 O12 180.0(6) 2_465 .
O12 Cu1 O13 93.7(3) 2_465 2_465
O12 Cu1 O13 86.3(3) . 2_465
O12 Cu1 O13 86.3(3) 2_465 .
O12 Cu1 O13 93.7(3) . .
O13 Cu1 O13 180.0 2_465 .
O12 Cu1 O11 89.3(3) 2_465 .
O12 Cu1 O11 90.7(3) . .
O13 Cu1 O11 91.4(3) 2_465 .
O13 Cu1 O11 88.6(3) . .
O12 Cu1 O11 90.7(3) 2_465 2_465
O12 Cu1 O11 89.3(3) . 2_465
O13 Cu1 O11 88.6(3) 2_465 2_465
O13 Cu1 O11 91.4(3) . 2_465
O11 Cu1 O11 180.0 . 2_465
C6 O1 Gd1 126.9(5) . 2_576
C7 O4 Gd1 158.1(6) . 1_565
C8 O5 Gd1 149.8(6) . .
C8 O5 Gd1 91.2(5) . 2_676
Gd1 O5 Gd1 115.9(2) . 2_676
C8 O6 Gd1 98.0(5) . 2_676
C9 O8 Gd1 127.3(5) . 2_576
C5 N1 C1 119.4(7) . .
C5 N1 Gd1 119.0(5) . 2_576
C1 N1 Gd1 121.3(5) . 2_576
N1 C1 C2 122.6(8) . .
N1 C1 C6 112.7(7) . .
C2 C1 C6 124.7(7) . .
C3 C2 C1 116.5(7) . .
C3 C2 C7 119.7(7) . .
C1 C2 C7 123.8(7) . .
C2 C3 C4 122.0(8) . .
C5 C4 C3 116.7(8) . .
C5 C4 C8 122.5(7) . .
C3 C4 C8 120.8(7) . .
N1 C5 C4 122.7(8) . .
N1 C5 C9 114.0(7) . .
C4 C5 C9 123.3(8) . .
O1 C6 O2 127.3(8) . .
O1 C6 C1 115.6(7) . .
O2 C6 C1 117.1(7) . .
O4 C7 O3 125.8(8) . .
O4 C7 C2 118.0(7) . .
O3 C7 C2 116.2(8) . .
O5 C8 O6 120.1(8) . .
O5 C8 C4 121.4(7) . .
O6 C8 C4 118.0(8) . .
O5 C8 Gd1 63.6(4) . 2_676
O6 C8 Gd1 57.0(4) . 2_676
C4 C8 Gd1 166.1(6) . 2_676
O7 C9 O8 127.5(8) . .
O7 C9 C5 117.3(8) . .
O8 C9 C5 115.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.328(6) 1_545
Gd1 O8 2.352(6) 2_576
Gd1 O9 2.411(6) .
Gd1 O10 2.417(7) .
Gd1 O1 2.438(5) 2_576
Gd1 O5 2.470(6) .
Gd1 O6 2.499(6) 2_676
Gd1 N1 2.521(6) 2_576
Gd1 O5 2.644(6) 2_676
Gd1 C8 2.952(8) 2_676
Cu1 O12 1.973(8) 2_465
Cu1 O12 1.973(8) .
Cu1 O13 1.991(7) 2_465
Cu1 O13 1.991(7) .
Cu1 O11 2.398(8) .
Cu1 O11 2.398(8) 2_465
O1 C6 1.241(10) .
O1 Gd1 2.438(5) 2_576
O2 C6 1.242(10) .
O3 C7 1.226(10) .
O4 C7 1.227(10) .
O4 Gd1 2.328(6) 1_565
O5 C8 1.260(10) .
O5 Gd1 2.644(6) 2_676
O6 C8 1.261(10) .
O6 Gd1 2.499(6) 2_676
O7 C9 1.232(10) .
O8 C9 1.262(10) .
O8 Gd1 2.352(6) 2_576
N1 C5 1.328(11) .
N1 C1 1.344(10) .
N1 Gd1 2.521(6) 2_576
C1 C2 1.402(11) .
C1 C6 1.526(11) .
C2 C3 1.376(12) .
C2 C7 1.508(11) .
C3 C4 1.395(11) .
C4 C5 1.393(11) .
C4 C8 1.490(12) .
C5 C9 1.523(12) .
C8 Gd1 2.952(8) 2_676
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
O9 H9A O1 0.82 1.99 2.719(8) 148.0 1_655
O9 H9B OW1 0.82 2.32 3.078(13) 154.5 2_675
O10 H10A OW1 0.82 2.08 2.764(11) 140.4 .
O10 H10B O11 0.82 2.17 2.839(10) 138.8 2_565
O10 H10B O4 0.82 2.30 2.739(9) 114.0 1_545
O11 H11A O3 0.82 2.11 2.755(12) 135.3 2_575
O11 H11A O13 0.82 2.63 3.080(10) 115.8 .
O11 H11B O3 0.82 2.42 3.091(11) 139.0 1_545
O11 H11B O2 0.82 2.59 3.035(10) 114.9 1_545
O11 H11B O4 0.82 2.61 3.417(10) 167.8 1_545
O12 H12A O7 0.83 2.16 2.832(9) 137.2 1_444
O12 H12B OW1 0.87 2.51 3.341(12) 160.3 2_565
O13 H13A O6 0.82 1.87 2.686(9) 170.7 1_444
O13 H13B O2 0.82 1.86 2.660(9) 165.7 2_475
OW1 H10C O7 0.85 2.18 2.750(11) 124.1 1_554
OW1 H10D O2 0.82 2.45 3.188(12) 150.5 2_575
OW2 H10E O3 0.82 2.07 2.748(11) 140.8 1_445
OW2 H10F O12 0.82 2.21 2.693(16) 118.0 .
OW2 H10F O9 0.82 2.55 2.996(13) 116.1 1_445
