#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215340.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_7215340
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 Gd2 N2 O30 Zn'
_chemical_formula_weight         1134.31
_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                92.225(11)
_cell_angle_beta                 102.987(10)
_cell_angle_gamma                109.636(9)
_cell_formula_units_Z            1
_cell_length_a                   8.6761(12)
_cell_length_b                   9.3984(14)
_cell_length_c                   10.5809(17)
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.99
_cell_volume                     785.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.1144
_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            9100
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    5.053
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.949
_refine_diff_density_min         -4.101
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0837
_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)+(0.0346P)²+52.4967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                2146
_reflns_number_total             2772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05613a.txt
_cod_data_source_block           New2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215340
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 0.28106(11) 0.84168(10) 0.35600(9) 0.0245(3) Uani 1 1 d .
Zn1 Zn -0.5000 0.5000 0.0000 0.0632(12) Uani 1 2 d S
O1 O -0.3257(15) 1.2748(14) 0.4437(12) 0.032(3) Uani 1 1 d .
O2 O -0.2345(17) 1.3972(17) 0.2861(14) 0.046(4) Uani 1 1 d .
O3 O 0.061(3) 1.3858(19) 0.1465(15) 0.069(5) Uani 1 1 d .
O4 O 0.1190(17) 1.5873(15) 0.2901(15) 0.044(4) Uani 1 1 d .
O5 O 0.3914(14) 1.0636(13) 0.5274(12) 0.029(3) Uani 1 1 d .
O6 O 0.5039(16) 1.2769(16) 0.6598(14) 0.039(3) Uani 1 1 d .
O7 O 0.1986(17) 1.0581(17) 0.7403(13) 0.042(4) Uani 1 1 d .
O8 O -0.0588(15) 1.0707(15) 0.7279(13) 0.035(3) Uani 1 1 d U
O9 O 0.4109(18) 1.0695(15) 0.2630(14) 0.048(4) Uani 1 1 d .
H9A H 0.4650 1.1509 0.3194 0.057 Uiso 1 1 d .
H9B H 0.4510 1.0721 0.2028 0.057 Uiso 1 1 d .
O10 O 0.237(2) 0.7858(17) 0.1231(15) 0.057(4) Uani 1 1 d .
H10A H 0.3143 0.8599 0.0910 0.069 Uiso 1 1 d .
H10B H 0.2334 0.6934 0.1160 0.069 Uiso 1 1 d .
O11 O -0.250(2) 0.494(2) 0.0315(15) 0.067(5) Uani 1 1 d .
H11A H -0.2176 0.5485 -0.0325 0.080 Uiso 1 1 d .
H11B H -0.1428 0.4982 0.0849 0.080 Uiso 1 1 d .
O12 O -0.598(3) 0.266(2) -0.0239(18) 0.096(8) Uani 1 1 d .
H12A H -0.6077 0.2294 -0.1033 0.115 Uiso 1 1 d .
H12B H -0.5216 0.2450 0.0172 0.115 Uiso 1 1 d .
O13 O -0.505(2) 0.5162(19) -0.1959(15) 0.064(5) Uani 1 1 d .
H13A H -0.5182 0.4389 -0.2318 0.077 Uiso 1 1 d .
H13B H -0.5997 0.5271 -0.2180 0.077 Uiso 1 1 d .
OW1 O 0.344(3) 0.909(2) -0.0795(19) 0.084(6) Uani 1 1 d .
H10C H 0.2497 0.9275 -0.1106 0.101 Uiso 1 1 d .
H10D H 0.3109 0.8169 -0.1169 0.101 Uiso 1 1 d .
OW2 O -0.874(4) 0.126(3) 0.0729(19) 0.122(10) Uani 1 1 d .
H10E H -0.9174 0.1576 0.1066 0.146 Uiso 1 1 d .
H10F H -0.7597 0.1795 0.1043 0.146 Uiso 1 1 d .
N1 N -0.0463(17) 1.2242(15) 0.5275(14) 0.024(3) Uani 1 1 d .
C1 C -0.051(2) 1.3016(18) 0.4271(16) 0.022(4) Uani 1 1 d .
C2 C 0.085(2) 1.351(2) 0.3679(17) 0.024(4) Uani 1 1 d .
C3 C 0.226(2) 1.312(2) 0.4204(17) 0.027(4) Uani 1 1 d .
H3A H 0.3202 1.3453 0.3858 0.032 Uiso 1 1 calc R
C4 C 0.230(2) 1.225(2) 0.5214(18) 0.028(4) Uani 1 1 d .
C5 C 0.091(2) 1.1842(19) 0.5764(18) 0.025(4) Uani 1 1 d .
C6 C -0.214(2) 1.330(2) 0.3814(18) 0.030(4) Uani 1 1 d .
C7 C 0.088(2) 1.448(2) 0.2609(19) 0.032(4) Uani 1 1 d .
C8 C 0.379(2) 1.181(2) 0.5743(18) 0.032(5) Uani 1 1 d .
C9 C 0.079(2) 1.097(2) 0.6908(17) 0.026(4) Uani 1 1 d U
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'
Zn Zn 0.2839 1.4301 '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 94.7(5) 1_545 2_576
O4 Gd1 O10 70.4(5) 1_545 .
O8 Gd1 O10 78.1(5) 2_576 .
O4 Gd1 O9 139.6(5) 1_545 .
O8 Gd1 O9 75.3(5) 2_576 .
O10 Gd1 O9 69.3(5) . .
O4 Gd1 O1 76.8(5) 1_545 2_576
O8 Gd1 O1 127.1(4) 2_576 2_576
O10 Gd1 O1 140.4(5) . 2_576
O9 Gd1 O1 140.1(5) . 2_576
O4 Gd1 O5 148.6(4) 1_545 .
O8 Gd1 O5 86.7(4) 2_576 .
O10 Gd1 O5 139.8(4) . .
O9 Gd1 O5 70.9(4) . .
O1 Gd1 O5 77.5(4) 2_576 .
O4 Gd1 O6 76.8(5) 1_545 2_676
O8 Gd1 O6 154.9(4) 2_576 2_676
O10 Gd1 O6 76.8(5) . 2_676
O9 Gd1 O6 95.8(5) . 2_676
O1 Gd1 O6 74.5(4) 2_576 2_676
O5 Gd1 O6 113.0(4) . 2_676
O4 Gd1 N1 72.9(5) 1_545 2_576
O8 Gd1 N1 64.6(4) 2_576 2_576
O10 Gd1 N1 124.2(5) . 2_576
O9 Gd1 N1 131.1(5) . 2_576
O1 Gd1 N1 63.0(4) 2_576 2_576
O5 Gd1 N1 79.6(4) . 2_576
O6 Gd1 N1 132.0(4) 2_676 2_576
O4 Gd1 O5 122.6(4) 1_545 2_676
O8 Gd1 O5 142.6(4) 2_576 2_676
O10 Gd1 O5 110.0(5) . 2_676
O9 Gd1 O5 74.1(4) . 2_676
O1 Gd1 O5 70.2(4) 2_576 2_676
O5 Gd1 O5 63.3(4) . 2_676
O6 Gd1 O5 50.1(4) 2_676 2_676
N1 Gd1 O5 125.1(4) 2_576 2_676
O4 Gd1 C8 99.5(5) 1_545 2_676
O8 Gd1 C8 161.4(5) 2_576 2_676
O10 Gd1 C8 95.2(5) . 2_676
O9 Gd1 C8 86.0(5) . 2_676
O1 Gd1 C8 68.6(4) 2_576 2_676
O5 Gd1 C8 87.6(5) . 2_676
O6 Gd1 C8 25.5(4) 2_676 2_676
N1 Gd1 C8 131.4(5) 2_576 2_676
O5 Gd1 C8 24.8(4) 2_676 2_676
O12 Zn1 O12 179.999(2) . 2_465
O12 Zn1 O13 94.5(7) . .
O12 Zn1 O13 85.5(7) 2_465 .
O12 Zn1 O13 85.5(7) . 2_465
O12 Zn1 O13 94.5(7) 2_465 2_465
O13 Zn1 O13 180.0(10) . 2_465
O12 Zn1 O11 90.0(8) . 2_465
O12 Zn1 O11 90.0(8) 2_465 2_465
O13 Zn1 O11 91.4(6) . 2_465
O13 Zn1 O11 88.6(6) 2_465 2_465
O12 Zn1 O11 90.0(8) . .
O12 Zn1 O11 90.0(8) 2_465 .
O13 Zn1 O11 88.6(6) . .
O13 Zn1 O11 91.4(6) 2_465 .
O11 Zn1 O11 180.000(1) 2_465 .
C6 O1 Gd1 124.9(11) . 2_576
C7 O4 Gd1 157.5(12) . 1_565
C8 O5 Gd1 149.3(12) . .
C8 O5 Gd1 91.5(11) . 2_676
Gd1 O5 Gd1 116.7(4) . 2_676
C8 O6 Gd1 97.3(9) . 2_676
C9 O8 Gd1 127.0(11) . 2_576
C1 N1 C5 120.6(13) . .
C1 N1 Gd1 121.2(10) . 2_576
C5 N1 Gd1 118.1(10) . 2_576
N1 C1 C2 122.1(15) . .
N1 C1 C6 114.0(13) . .
C2 C1 C6 123.9(15) . .
C3 C2 C1 116.9(15) . .
C3 C2 C7 119.5(14) . .
C1 C2 C7 123.5(15) . .
C4 C3 C2 121.5(15) . .
C3 C4 C5 117.7(16) . .
C3 C4 C8 121.1(14) . .
C5 C4 C8 121.2(16) . .
N1 C5 C4 121.2(16) . .
N1 C5 C9 114.4(13) . .
C4 C5 C9 124.4(15) . .
O2 C6 O1 124.2(17) . .
O2 C6 C1 119.6(15) . .
O1 C6 C1 116.1(14) . .
O4 C7 O3 124.2(18) . .
O4 C7 C2 117.8(17) . .
O3 C7 C2 118.0(17) . .
O5 C8 O6 120.5(15) . .
O5 C8 C4 121.2(18) . .
O6 C8 C4 117.8(15) . .
O5 C8 Gd1 63.8(9) . 2_676
O6 C8 Gd1 57.2(8) . 2_676
C4 C8 Gd1 165.3(12) . 2_676
O7 C9 O8 126.4(17) . .
O7 C9 C5 118.0(15) . .
O8 C9 C5 115.5(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.313(14) 1_545
Gd1 O8 2.354(12) 2_576
Gd1 O10 2.416(16) .
Gd1 O9 2.422(13) .
Gd1 O1 2.437(12) 2_576
Gd1 O5 2.478(13) .
Gd1 O6 2.505(11) 2_676
Gd1 N1 2.528(12) 2_576
Gd1 O5 2.651(12) 2_676
Gd1 C8 2.955(16) 2_676
Zn1 O12 2.059(19) .
Zn1 O12 2.059(19) 2_465
Zn1 O13 2.076(17) .
Zn1 O13 2.076(17) 2_465
Zn1 O11 2.141(15) 2_465
Zn1 O11 2.141(15) .
O1 C6 1.27(2) .
O1 Gd1 2.437(12) 2_576
O2 C6 1.22(2) .
O3 C7 1.26(2) .
O4 C7 1.26(2) .
O4 Gd1 2.313(13) 1_565
O5 C8 1.239(19) .
O5 Gd1 2.651(12) 2_676
O6 C8 1.28(2) .
O6 Gd1 2.505(11) 2_676
O7 C9 1.23(2) .
O8 C9 1.29(2) .
O8 Gd1 2.354(12) 2_576
N1 C1 1.31(2) .
N1 C5 1.37(2) .
N1 Gd1 2.528(12) 2_576
C1 C2 1.41(2) .
C1 C6 1.50(2) .
C2 C3 1.40(2) .
C2 C7 1.48(2) .
C3 C4 1.37(2) .
C4 C5 1.40(2) .
C4 C8 1.49(2) .
C5 C9 1.49(2) .
C8 Gd1 2.955(16) 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 0.87 1.94 2.718(19) 147.7 1_655
O9 H9B OW1 0.79 2.39 3.15(2) 160.4 2_675
O10 H10A OW1 0.93 1.93 2.68(2) 136.1 .
O10 H10B O11 0.86 2.37 3.09(2) 141.9 2_565
O10 H10B O4 0.86 2.38 2.728(19) 104.6 1_545
O11 H11A O3 0.90 1.98 2.79(2) 149.9 2_575
O11 H11A O13 0.90 2.61 2.95(2) 103.1 .
O11 H11B O3 0.96 2.34 3.20(2) 149.8 1_545
O11 H11B O2 0.96 2.55 2.87(2) 99.6 1_545
O11 H11B O4 0.96 2.63 3.53(2) 156.2 1_545
O12 H12A O7 0.87 2.21 2.91(2) 137.7 1_444
O12 H12B OW1 0.79 2.45 3.19(2) 157.1 2_565
O13 H13A O6 0.77 1.96 2.700(19) 163.5 1_444
O13 H13B O2 0.85 1.83 2.650(19) 161.9 2_475
OW1 H10C O7 0.89 2.10 2.74(2) 128.7 1_554
OW1 H10D O2 0.86 2.45 3.27(2) 160.5 2_575
OW2 H10E O3 0.69 2.24 2.80(2) 137.9 1_445
OW2 H10F O12 0.92 2.16 2.76(4) 122.1 .
OW2 H10F O9 0.92 2.47 3.03(3) 118.9 1_445
