#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:49:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211999.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_7211999
loop_
_publ_author_name
'Yuan, Gang'
'Shao, Kui-Zhan'
'Wang, Xin-Long'
'Lan, Ya-Qian'
'Du, Dong-Ying'
'Su, Zhong-Min'
_publ_section_title
;
 A series of novel chiral lanthanide coordination polymers with channels
 constructed from 16Ln-based cage-like building units
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1147
_journal_paper_doi               10.1039/b917779e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C4 H6 Gd N3 O7'
_chemical_formula_sum            'C4 H6 Gd N3 O7'
_chemical_formula_weight         365.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            3
_cell_length_a                   8.639(7)
_cell_length_b                   8.639(5)
_cell_length_c                   9.772(6)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.33
_cell_volume                     631.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3820
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    7.902
_exptl_absorpt_correction_T_max  0.245
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         992
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0284
_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)+(0.0606P)²+3.7295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                979
_reflns_number_total             992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917779e.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        631.6(6)
_cod_original_sg_symbol_H-M      p3221
_cod_database_code               7211999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -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 0.22438(5) 0.0000 0.1667 0.00704(16) Uani 1 2 d S
O1W O 0.2434(3) 0.2434(3) 0.0000 0.0312(15) Uani 1 2 d SDU
H1W H 0.3003 0.3576 0.0033 0.047 Uiso 1 1 d RD
N1 N 0.0646(3) -0.1280(3) -0.0664 0.0137(12) Uani 1 1 d R
N2 N -0.0004(3) -0.0709(3) -0.1667 0.0126(16) Uani 1 2 d SRU
C2 C 0.0411(3) -0.2879(3) -0.1036 0.0136(14) Uani 1 1 d R
O1 O 0.4641(3) 0.0673(3) 0.0243 0.0179(11) Uani 1 1 d R
O2 O 0.1719(3) -0.2925(3) 0.1025 0.0230(13) Uani 1 1 d R
C1 C 0.0960(3) -0.3803(3) -0.0024 0.0136(13) Uani 1 1 d R
O2W O 0.1824(3) -0.5259(3) 0.2717 0.36(2) Uani 1 1 d RU
H1 H 0.1328 -0.5035 0.3378 0.538 Uiso 1 1 d R
H2 H 0.2050 -0.5909 0.2195 0.538 Uiso 1 1 d R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.00606(19) 0.0080(2) 0.0077(2) -0.00093(16) -0.00047(8) 0.00398(12)
O1W 0.0308(15) 0.0308(15) 0.0321(18) 0.0020(7) -0.0020(7) 0.0155(11)
N1 0.017(3) 0.013(3) 0.014(3) 0.001(2) 0.000(3) 0.009(3)
N2 0.015(4) 0.008(3) 0.018(4) -0.0034(17) -0.007(3) 0.008(2)
C2 0.015(3) 0.011(3) 0.014(3) 0.002(3) -0.001(3) 0.006(3)
O1 0.012(3) 0.030(3) 0.017(3) 0.001(2) 0.002(2) 0.013(2)
O2 0.048(4) 0.011(3) 0.014(2) -0.006(2) -0.015(3) 0.018(3)
C1 0.016(3) 0.014(3) 0.013(3) 0.002(3) -0.003(3) 0.009(3)
O2W 0.36(2) 0.36(2) 0.36(2) 0.0001(10) -0.0001(10) 0.179(10)
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'
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
O1 Gd1 O1 79.4 4 .
O1 Gd1 O2 77.5 4 4
O1 Gd1 O2 72.60(9) . 4
O1 Gd1 O2 72.60(9) 4 .
O1 Gd1 O2 77.5 . .
O2 Gd1 O2 140.81(10) 4 .
O1 Gd1 N2 140.3 4 3
O1 Gd1 N2 140.3 . 3
O2 Gd1 N2 109.53(11) 4 3
O2 Gd1 N2 109.7 . 3
O1 Gd1 O1W 74.55(6) 4 3
O1 Gd1 O1W 142.31(2) . 3
O2 Gd1 O1W 125.91(4) 4 3
O2 Gd1 O1W 69.04(3) . 3
N2 Gd1 O1W 70.101(11) 3 3
O1 Gd1 O1W 142.31(2) 4 .
O1 Gd1 O1W 74.55(6) . .
O2 Gd1 O1W 69.04(3) 4 .
O2 Gd1 O1W 125.91(4) . .
N2 Gd1 O1W 69.99(9) 3 .
O1W Gd1 O1W 140.10(9) 3 .
O1 Gd1 N1 78.4 4 4
O1 Gd1 N1 133.6 . 4
O2 Gd1 N1 63.1 4 4
O2 Gd1 N1 131.8 . 4
N2 Gd1 N1 71.5 3 4
O1W Gd1 N1 66.51(3) 3 4
O1W Gd1 N1 100.48(6) . 4
O1 Gd1 N1 133.6 4 .
O1 Gd1 N1 78.4 . .
O2 Gd1 N1 131.8 4 .
O2 Gd1 N1 63.1 . .
N2 Gd1 N1 71.5 3 .
O1W Gd1 N1 100.48(6) 3 .
O1W Gd1 N1 66.51(3) . .
N1 Gd1 N1 143.0 4 .
Gd1 O1W Gd1 128.28(12) 2_554 .
Gd1 O1W H1W 94.4 2_554 .
Gd1 O1W H1W 132.6 . .
N2 N1 C2 107.8 . .
N2 N1 Gd1 135.5 . .
C2 N1 Gd1 116.7 . .
N1 N2 N1 109.37(6) 5_554 .
N1 N2 Gd1 125.38(8) 5_554 2_554
N1 N2 Gd1 125.2 . 2_554
N1 C2 C2 107.5 . 5_554
N1 C2 C1 116.6 . .
C2 C2 C1 135.8 5_554 .
C1 O1 Gd1 152.4 6_655 .
C1 O2 Gd1 127.9 . .
O2 C1 O1 123.5 . 6_545
O2 C1 C2 115.5 . .
O1 C1 C2 120.9 6_545 .
H1 O2W H2 156.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.3147(19) 4
Gd1 O1 2.3147(19) .
Gd1 O2 2.416(2) 4
Gd1 O2 2.416(2) .
Gd1 N2 2.549(2) 3
Gd1 O1W 2.5992(16) 3
Gd1 O1W 2.5992(16) .
Gd1 N1 2.6056(18) 4
Gd1 N1 2.6056(18) .
O1W Gd1 2.5992(16) 2_554
O1W H1W 0.8552 .
N1 N2 1.3399 .
N1 C2 1.3424 .
N2 N1 1.3376(19) 5_554
N2 Gd1 2.549(2) 2_554
C2 C2 1.378(2) 5_554
C2 C1 1.4891 .
O1 C1 1.2574 6_655
O2 C1 1.2489 .
C1 O1 1.2574 6_545
O2W H1 0.8500 .
O2W H2 0.8500 .
