#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314884.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_4314884
loop_
_publ_author_name
'Xia Li'
'Hao-Ling Sun'
'Xiao-Shuo Wu'
'Xiao Qiu'
'Miao Du'
_publ_section_title
;
 Unique (3,12)-Connected Porous Lanthanide-Organic Frameworks Based on
 Ln4O4 Clusters: Synthesis, Crystal Structures, Luminescence, and
 Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1865
_journal_page_last               1871
_journal_paper_doi               10.1021/ic902241n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C28 H48 Gd4 O38 S4'
_chemical_formula_weight         1749.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1743(3)
_cell_length_b                   17.1743(3)
_cell_length_c                   8.5106(2)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.36
_cell_volume                     2510.26(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6186
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_T_max  0.4381
_exptl_absorpt_correction_T_min  0.2897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(11)
_refine_ls_extinction_coef       0.00204(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0101P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                2541
_reflns_number_total             2679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902241n_si_003.cif
_cod_data_source_block           080624a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.7389(2) -0.6286(2) 0.0417(5) 0.0222(9) Uani 1 1 d . . .
C2 C -0.7742(2) -0.6989(2) 0.0038(5) 0.0237(10) Uani 1 1 d . . .
H2 H -0.7474 -0.7362 -0.0542 0.028 Uiso 1 1 calc R . .
C3 C -0.8499(2) -0.7129(2) 0.0535(6) 0.0254(10) Uani 1 1 d . . .
C4 C -0.8899(3) -0.7872(2) 0.0106(5) 0.0264(10) Uani 1 1 d . . .
C5 C -0.8886(2) -0.6573(2) 0.1416(7) 0.0358(10) Uani 1 1 d . . .
H5 H -0.9392 -0.6667 0.1755 0.043 Uiso 1 1 calc R . .
C6 C -0.8525(3) -0.5878(3) 0.1795(7) 0.0438(15) Uani 1 1 d . . .
H6 H -0.8785 -0.5512 0.2405 0.053 Uiso 1 1 calc R . .
C7 C -0.7773(3) -0.5726(2) 0.1266(7) 0.0362(12) Uani 1 1 d . . .
H7 H -0.7534 -0.5252 0.1485 0.043 Uiso 1 1 calc R . .
Gd1 Gd -0.610288(10) -0.463134(10) -0.34969(3) 0.01553(6) Uani 1 1 d . . .
O1 O -0.65102(16) -0.55046(16) -0.1470(4) 0.0294(6) Uani 1 1 d . . .
O2 O -0.60363(16) -0.57553(16) 0.1135(3) 0.0251(7) Uani 1 1 d . . .
O3 O -0.60829(17) -0.67972(17) -0.0817(4) 0.0308(8) Uani 1 1 d . . .
O4 O -0.85081(18) -0.84215(17) -0.0429(4) 0.0355(8) Uani 1 1 d . . .
O5 O -0.96397(18) -0.78987(16) 0.0308(4) 0.0327(7) Uani 1 1 d . . .
O6 O -0.52599(15) -0.57367(14) -0.3781(3) 0.0176(6) Uani 1 1 d D . .
O7 O -0.73667(19) -0.4212(2) -0.2331(4) 0.0357(8) Uani 1 1 d D . .
O8 O -0.6379(3) -0.8271(3) -0.2054(10) 0.132(3) Uani 1 1 d D . .
O9 O -0.0647(5) -0.6485(5) -1.0337(10) 0.162(3) Uani 1 1 d D . .
O10 O -1.0000 -0.5000 -0.051(4) 0.59(2) Uani 1 2 d SD . .
S1 S -0.64314(5) -0.60823(6) -0.02366(12) 0.0193(2) Uani 1 1 d . . .
H1W H -0.539(4) -0.609(3) -0.297(6) 0.096(10) Uiso 1 1 d D . .
H5W H -0.615(4) -0.821(3) -0.312(4) 0.096(10) Uiso 1 1 d D . .
H3W H -0.771(3) -0.383(3) -0.265(7) 0.096(10) Uiso 1 1 d D . .
H6W H -0.649(4) -0.7714(16) -0.184(7) 0.096(10) Uiso 1 1 d D . .
H4W H -0.734(4) -0.422(4) -0.122(2) 0.096(10) Uiso 1 1 d D . .
H8W H -0.025(3) -0.668(4) -0.965(6) 0.096(10) Uiso 1 1 d D . .
H7W H -0.099(3) -0.618(4) -0.961(6) 0.096(10) Uiso 1 1 d D . .
H9W H -1.017(8) -0.447(3) -0.065(12) 0.096(10) Uiso 0.50 1 d PD . .
H10W H -0.966(6) -0.511(6) -0.138(10) 0.096(10) Uiso 0.50 1 d PD . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C7 C1 C2 121.5(4) . . ?
C7 C1 S1 118.2(3) . . ?
C2 C1 S1 120.3(3) . . ?
C3 C2 C1 119.2(4) . . ?
C5 C3 C2 119.7(4) . . ?
C5 C3 C4 120.0(4) . . ?
C2 C3 C4 120.3(4) . . ?
O4 C4 O5 123.7(4) . . ?
O4 C4 C3 119.3(4) . . ?
O5 C4 C3 117.0(4) . . ?
C6 C5 C3 120.5(4) . . ?
C5 C6 C7 120.1(4) . . ?
C1 C7 C6 119.0(4) . . ?
O5 Gd1 O4 95.41(11) 7_334 5_354 ?
O5 Gd1 O2 143.18(10) 7_334 3_545 ?
O4 Gd1 O2 88.52(11) 5_354 3_545 ?
O5 Gd1 O1 76.41(10) 7_334 . ?
O4 Gd1 O1 138.34(10) 5_354 . ?
O2 Gd1 O1 76.53(10) 3_545 . ?
O5 Gd1 O6 88.58(10) 7_334 . ?
O4 Gd1 O6 145.69(10) 5_354 . ?
O2 Gd1 O6 108.28(9) 3_545 . ?
O1 Gd1 O6 75.70(10) . . ?
O5 Gd1 O6 74.53(10) 7_334 3_544 ?
O4 Gd1 O6 76.71(10) 5_354 3_544 ?
O2 Gd1 O6 141.37(9) 3_545 3_544 ?
O1 Gd1 O6 136.23(9) . 3_544 ?
O6 Gd1 O6 71.58(11) . 3_544 ?
O5 Gd1 O6 142.63(10) 7_334 2_445 ?
O4 Gd1 O6 90.29(10) 5_354 2_445 ?
O2 Gd1 O6 73.68(10) 3_545 2_445 ?
O1 Gd1 O6 121.03(9) . 2_445 ?
O6 Gd1 O6 67.40(10) . 2_445 ?
O6 Gd1 O6 70.95(11) 3_544 2_445 ?
O5 Gd1 O7 72.04(11) 7_334 . ?
O4 Gd1 O7 69.76(11) 5_354 . ?
O2 Gd1 O7 75.17(11) 3_545 . ?
O1 Gd1 O7 68.86(11) . . ?
O6 Gd1 O7 142.58(10) . . ?
O6 Gd1 O7 129.26(10) 3_544 . ?
O6 Gd1 O7 143.21(11) 2_445 . ?
O5 Gd1 Gd1 66.31(8) 7_334 4_454 ?
O4 Gd1 Gd1 114.60(8) 5_354 4_454 ?
O2 Gd1 Gd1 143.15(7) 3_545 4_454 ?
O1 Gd1 Gd1 99.51(8) . 4_454 ?
O6 Gd1 Gd1 37.63(7) . 4_454 ?
O6 Gd1 Gd1 38.39(6) 3_544 4_454 ?
O6 Gd1 Gd1 77.73(6) 2_445 4_454 ?
O7 Gd1 Gd1 138.34(8) . 4_454 ?
O5 Gd1 Gd1 111.65(8) 7_334 3_544 ?
O4 Gd1 Gd1 68.73(8) 5_354 3_544 ?
O2 Gd1 Gd1 103.90(7) 3_545 3_544 ?
O1 Gd1 Gd1 152.39(7) . 3_544 ?
O6 Gd1 Gd1 78.11(6) . 3_544 ?
O6 Gd1 Gd1 37.49(6) 3_544 3_544 ?
O6 Gd1 Gd1 37.85(7) 2_445 3_544 ?
O7 Gd1 Gd1 138.49(8) . 3_544 ?
Gd1 Gd1 Gd1 63.211(6) 4_454 3_544 ?
O5 Gd1 Gd1 121.48(8) 7_334 2_445 ?
O4 Gd1 Gd1 123.10(8) 5_354 2_445 ?
O2 Gd1 Gd1 85.13(7) 3_545 2_445 ?
O1 Gd1 Gd1 94.51(7) . 2_445 ?
O6 Gd1 Gd1 34.61(6) . 2_445 ?
O6 Gd1 Gd1 74.20(6) 3_544 2_445 ?
O6 Gd1 Gd1 34.02(6) 2_445 2_445 ?
O7 Gd1 Gd1 156.55(8) . 2_445 ?
Gd1 Gd1 Gd1 58.395(3) 4_454 2_445 ?
Gd1 Gd1 Gd1 58.395(3) 3_544 2_445 ?
S1 O1 Gd1 157.50(17) . . ?
S1 O2 Gd1 142.95(17) . 4_455 ?
C4 O4 Gd1 130.9(3) . 5_344 ?
C4 O5 Gd1 127.6(3) . 7_335 ?
Gd1 O6 Gd1 104.88(10) . 4_454 ?
Gd1 O6 Gd1 111.37(10) . 2_445 ?
Gd1 O6 Gd1 103.76(10) 4_454 2_445 ?
O1 S1 O3 111.7(2) . . ?
O1 S1 O2 110.99(18) . . ?
O3 S1 O2 113.89(18) . . ?
O1 S1 C1 105.99(18) . . ?
O3 S1 C1 108.81(18) . . ?
O2 S1 C1 104.85(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C7 1.372(6) . ?
C1 C2 1.389(5) . ?
C1 S1 1.771(4) . ?
C2 C3 1.387(6) . ?
C3 C5 1.385(6) . ?
C3 C4 1.494(6) . ?
C4 O4 1.245(5) . ?
C4 O5 1.285(5) . ?
C5 C6 1.383(6) . ?
C6 C7 1.393(6) . ?
Gd1 O5 2.354(3) 7_334 ?
Gd1 O4 2.366(3) 5_354 ?
Gd1 O2 2.390(3) 3_545 ?
Gd1 O1 2.391(3) . ?
Gd1 O6 2.400(3) . ?
Gd1 O6 2.408(3) 3_544 ?
Gd1 O6 2.436(3) 2_445 ?
Gd1 O7 2.493(3) . ?
Gd1 Gd1 3.8108(4) 4_454 ?
Gd1 Gd1 3.8108(4) 3_544 ?
Gd1 Gd1 3.9943(3) 2_445 ?
O1 S1 1.451(3) . ?
O2 S1 1.463(3) . ?
O2 Gd1 2.390(3) 4_455 ?
O3 S1 1.453(3) . ?
O4 Gd1 2.366(3) 5_344 ?
O5 Gd1 2.354(3) 7_335 ?
O6 Gd1 2.408(3) 4_454 ?
O6 Gd1 2.436(3) 2_445 ?
