#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:49:26 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211995.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_7211995
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 N3 O7 Pr'
_chemical_formula_sum            'C4 H6 N3 O7 Pr'
_chemical_formula_weight         345.00
_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                   8.841(4)
_cell_length_b                   8.841(4)
_cell_length_c                   9.922(5)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.33
_cell_volume                     671.6(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.985
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    5.464
_exptl_absorpt_correction_T_max  0.342
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1072
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0258
_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)+(0.0551P)²+1.9576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                1056
_reflns_number_total             1072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917779e.txt
_cod_data_source_block           3
_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        671.6(6)
_cod_original_sg_symbol_H-M      p3221
_cod_database_code               7211995
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
Pr1 Pr 0.22550(4) 0.0000 0.6667 0.00827(14) Uani 1 2 d S
O1W O 0.0000 -0.2462(3) 0.8333 0.0229(14) Uani 1 2 d SD
H1W H -0.0795 -0.3412 0.7995 0.034 Uiso 1 1 d RD
N1 N 0.1939 0.1291(3) 0.9018 0.0156(10) Uani 1 1 d R
N2 N 0.0732 0.0731(3) 1.0000 0.0163(14) Uani 1 2 d SR
C2 C 0.3263 0.2855(3) 0.9374 0.0159(12) Uani 1 1 d R
O1 O 0.5942 0.5275(3) 0.8617 0.0203(9) Uani 1 1 d R
O2 O 0.4659 0.2880(3) 0.7375 0.0196(9) Uani 1 1 d R
C1 C 0.4744 0.3758(3) 0.8397 0.0125(11) Uani 1 1 d R
O2W O 0.8153 0.4700(3) 0.6731 0.160(6) Uani 1 1 d RU
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
Pr1 0.00743(17) 0.0097(2) 0.00843(19) -0.00125(14) -0.00062(7) 0.00484(11)
O1W 0.024(3) 0.014(2) 0.034(4) 0.0064(14) 0.013(3) 0.0118(17)
N1 0.012(2) 0.014(2) 0.017(2) -0.0001(19) 0.0035(18) 0.004(2)
N2 0.017(2) 0.017(2) 0.010(3) -0.0021(14) 0.0021(14) 0.005(3)
C2 0.018(3) 0.013(3) 0.014(3) 0.002(2) 0.001(2) 0.005(2)
O1 0.018(2) 0.015(2) 0.017(2) -0.0030(18) 0.0011(16) 0.0005(18)
O2 0.015(2) 0.018(2) 0.0145(19) -0.0075(18) 0.0019(16) -0.0002(19)
C1 0.010(3) 0.016(3) 0.009(2) -0.001(2) -0.001(2) 0.005(2)
O2W 0.160(6) 0.160(6) 0.160(6) -0.0014(10) 0.0012(10) 0.079(3)
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'
Pr Pr -0.2180 2.8214 '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 Pr1 O1 75.5 5_656 2_654
O1 Pr1 O2 75.8 5_656 .
O1 Pr1 O2 72.51(7) 2_654 .
O1 Pr1 O2 72.51(7) 5_656 4_556
O1 Pr1 O2 75.8 2_654 4_556
O2 Pr1 O2 139.59(8) . 4_556
O1 Pr1 N2 142.2 5_656 2_554
O1 Pr1 N2 142.2 2_654 2_554
O2 Pr1 N2 110.2 . 2_554
O2 Pr1 N2 110.22(8) 4_556 2_554
O1 Pr1 O1W 76.20(5) 5_656 .
O1 Pr1 O1W 140.86(2) 2_654 .
O2 Pr1 O1W 124.94(4) . .
O2 Pr1 O1W 70.24(3) 4_556 .
N2 Pr1 O1W 70.15(7) 2_554 .
O1 Pr1 O1W 140.86(2) 5_656 2_554
O1 Pr1 O1W 76.20(5) 2_654 2_554
O2 Pr1 O1W 70.24(3) . 2_554
O2 Pr1 O1W 124.94(4) 4_556 2_554
N2 Pr1 O1W 70.136(10) 2_554 2_554
O1W Pr1 O1W 140.29(7) . 2_554
O1 Pr1 N1 80.2 5_656 .
O1 Pr1 N1 132.3 2_654 .
O2 Pr1 N1 62.0 . .
O2 Pr1 N1 133.6 4_556 .
N2 Pr1 N1 71.4 2_554 .
O1W Pr1 N1 67.16(3) . .
O1W Pr1 N1 99.90(5) 2_554 .
O1 Pr1 N1 132.3 5_656 4_556
O1 Pr1 N1 80.2 2_654 4_556
O2 Pr1 N1 133.6 . 4_556
O2 Pr1 N1 62.0 4_556 4_556
N2 Pr1 N1 71.5 2_554 4_556
O1W Pr1 N1 99.90(5) . 4_556
O1W Pr1 N1 67.16(3) 2_554 4_556
N1 Pr1 N1 142.9 . 4_556
Pr1 O1W Pr1 127.48(9) . 3
Pr1 O1W H1W 118.2 . .
Pr1 O1W H1W 92.0 3 .
C2 N1 N2 108.2 . .
C2 N1 Pr1 116.6 . .
N2 N1 Pr1 135.2 . .
N1 N2 N1 109.0 6_557 .
N1 N2 Pr1 125.51(7) 6_557 3
N1 N2 Pr1 125.5 . 3
N1 C2 C2 107.3 . 6_557
N1 C2 C1 117.4 . .
C2 C2 C1 135.3 6_557 .
C1 O1 Pr1 154.9 . 3_665
C1 O2 Pr1 128.5 . .
O1 C1 O2 124.3 . .
O1 C1 C2 120.4 . .
O2 C1 C2 115.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O1 2.3898(17) 5_656
Pr1 O1 2.3898(17) 2_654
Pr1 O2 2.4665(19) .
Pr1 O2 2.4665(19) 4_556
Pr1 N2 2.6404(19) 2_554
Pr1 O1W 2.6659(15) .
Pr1 O1W 2.6659(15) 2_554
Pr1 N1 2.6723(15) .
Pr1 N1 2.6723(15) 4_556
O1W Pr1 2.6659(15) 3
O1W H1W 0.8500 .
N1 C2 1.3378 .
N1 N2 1.3435 .
N2 N1 1.3439(15) 6_557
N2 Pr1 2.6404(19) 3
C2 C2 1.3904(18) 6_557
C2 C1 1.4987 .
O1 C1 1.2437 .
O1 Pr1 2.3898(17) 3_665
O2 C1 1.2563 .
