#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:04:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179912 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/07/7020735.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_7020735
loop_
_publ_author_name
'Lopez, Nazario'
'Zhao, Hanhua'
'Zhao, Dan'
'Zhou, Hong-Cai'
'Riebenspies, Joseph P.'
'Dunbar, Kim R.'
_publ_section_title
;
 A porous Sm(III) coordination nanotube with hydrophobic and hydrophilic
 channels.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              54
_journal_page_last               57
_journal_paper_doi               10.1039/c2dt31842c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C21 H16 N6 O4 Pr'
_chemical_formula_weight         557.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   25.213(4)
_cell_length_b                   25.213(4)
_cell_length_c                   6.7519(14)
_cell_measurement_reflns_used    486
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      57.08
_cell_measurement_theta_min      4.953
_cell_volume                     3717.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω 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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0077
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6599
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.9066
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            light_green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.142
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0620
_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+54.3381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                1165
_reflns_number_total             1182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31842c.txt
_cod_data_source_block           c:\hanpr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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        3717.2(11)
_cod_original_sg_symbol_H-M      p63/mcm
_cod_database_code               7020735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'y, x, z'
'x-y, -y, z'
'-x, -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
O1A O 0.0000 0.2682(3) 0.5864(12) 0.0398(19) Uani 1 2 d S
C1A C 0.0000 0.2463(6) 0.7500 0.029(3) Uani 1 4 d S
H1AA H 0.0000 0.2082 0.7500 0.034 Uiso 1 4 d SR
O2A O 0.0690(6) 0.2106(6) 0.455(2) 0.049(3) Uani 0.50 1 d PU
C2A C 0.0902(3) 0.1804(6) 0.5000 0.044(3) Uani 1 2 d S
H2AA H 0.0683 0.1365 0.5000 0.053 Uiso 1 2 d SR
Pr1 Pr 0.0000 0.22885(3) 0.2500 0.0189(3) Uani 1 4 d S
N1 N 0.1071(5) 0.3348(4) 0.2500 0.034(2) Uani 1 2 d S
C1 C 0.1594(7) 0.3337(6) 0.2500 0.057(3) Uani 1 2 d SU
H1 H 0.1570 0.2949 0.2500 0.069 Uiso 1 2 calc SR
N2 N 0.0000 0.3350(5) 0.2500 0.036(2) Uani 1 4 d SU
C2 C 0.2161(7) 0.3846(7) 0.2500 0.066(3) Uani 1 2 d SU
H2 H 0.2521 0.3814 0.2500 0.079 Uiso 1 2 calc SR
N3 N 0.0542(6) 0.4425(5) 0.2500 0.0493(18) Uani 1 2 d SU
C3 C 0.2195(9) 0.4416(7) 0.2500 0.068(3) Uani 1 2 d SU
H3 H 0.2582 0.4782 0.2500 0.082 Uiso 1 2 calc SR
N4 N -0.0535(8) 0.4981(6) 0.2500 0.0684(17) Uani 1 2 d SDU
C4 C 0.1677(8) 0.4443(6) 0.2500 0.062(2) Uani 1 2 d SU
H4 H 0.1693 0.4828 0.2500 0.074 Uiso 1 2 calc SR
C5 C 0.1109(7) 0.3895(6) 0.2500 0.0469(19) Uani 1 2 d SU
C6 C 0.0522(7) 0.3888(5) 0.2500 0.0421(17) Uani 1 2 d SU
C7 C 0.0000 0.4409(7) 0.2500 0.054(2) Uani 1 4 d SU
C8 C 0.0000 0.4997(8) 0.2500 0.064(2) Uani 1 4 d SDU
C9 C -0.0535(8) 0.4981(6) 0.2500 0.0684(17) Uani 0.00 2 d SPU
C10 C -0.0528(8) 0.5533(6) 0.2500 0.071(2) Uani 1 2 d SDU
C11 C 0.0000 0.6053(8) 0.2500 0.072(3) Uani 1 4 d SDU
H5 H -0.0907(9) 0.4567(19) 0.2500 0.13(8) Uiso 1 2 d SD
H6 H -0.0892(10) 0.5516(13) 0.2500 1.0(14) Uiso 1 2 d SD
H7 H 0.0000 0.6450(12) 0.2500 0.9(14) Uiso 1 4 d SD
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
C1A O1A Pr1 129.8(7) . .
O1A C1A O1A 126.8(13) 16_557 .
C2A O2A Pr1 150.8(11) . .
O2A C2A O2A 111.3(18) . 11_556
O2A Pr1 O2A 76.3(6) 8 16_556
O2A Pr1 O2A 113.9(7) 8 .
O2A Pr1 O2A 69.1(6) 16_556 .
O2A Pr1 O2A 69.1(6) 8 24
O2A Pr1 O2A 113.9(7) 16_556 24
O2A Pr1 O2A 76.3(6) . 24
O2A Pr1 O1A 137.5(3) 8 .
O2A Pr1 O1A 137.5(3) 16_556 .
O2A Pr1 O1A 72.5(3) . .
O2A Pr1 O1A 72.5(3) 24 .
O2A Pr1 O1A 72.5(3) 8 16_556
O2A Pr1 O1A 72.5(3) 16_556 16_556
O2A Pr1 O1A 137.5(3) . 16_556
O2A Pr1 O1A 137.5(3) 24 16_556
O1A Pr1 O1A 132.8(3) . 16_556
O2A Pr1 N2 123.0(3) 8 .
O2A Pr1 N2 123.0(3) 16_556 .
O2A Pr1 N2 123.0(3) . .
O2A Pr1 N2 123.0(3) 24 .
O1A Pr1 N2 66.38(17) . .
O1A Pr1 N2 66.38(17) 16_556 .
O2A Pr1 N1 143.7(3) 8 .
O2A Pr1 N1 74.3(4) 16_556 .
O2A Pr1 N1 74.3(4) . .
O2A Pr1 N1 143.7(3) 24 .
O1A Pr1 N1 78.64(11) . .
O1A Pr1 N1 78.64(11) 16_556 .
N2 Pr1 N1 60.6(2) . .
O2A Pr1 N1 74.3(4) 8 8
O2A Pr1 N1 143.7(3) 16_556 8
O2A Pr1 N1 143.7(3) . 8
O2A Pr1 N1 74.3(4) 24 8
O1A Pr1 N1 78.64(10) . 8
O1A Pr1 N1 78.64(10) 16_556 8
N2 Pr1 N1 60.6(2) . 8
N1 Pr1 N1 121.1(4) . 8
C1 N1 C5 117.4(12) . .
C1 N1 Pr1 119.6(8) . .
C5 N1 Pr1 123.0(9) . .
N1 C1 C2 124.4(14) . .
C6 N2 C6 117.0(15) . 8
C6 N2 Pr1 121.5(7) . .
C6 N2 Pr1 121.5(7) 8 .
C1 C2 C3 117.6(16) . .
C6 N3 C7 116.7(13) . .
C4 C3 C2 119.5(15) . .
C8 N4 C10 117.9(17) . .
C3 C4 C5 119.2(14) . .
N1 C5 C4 121.8(14) . .
N1 C5 C6 115.9(11) . .
C4 C5 C6 122.3(12) . .
N3 C6 N2 123.4(13) . .
N3 C6 C5 117.6(12) . .
N2 C6 C5 119.1(10) . .
N3 C7 N3 122.9(16) . 8
N3 C7 C8 118.5(8) . .
N3 C7 C8 118.5(8) 8 .
C9 C8 N4 0(2) 8 8
C9 C8 N4 123(2) 8 .
N4 C8 N4 123(2) 8 .
C9 C8 C7 118.5(10) 8 .
N4 C8 C7 118.5(10) 8 .
N4 C8 C7 118.5(10) . .
C11 C10 N4 119.8(18) . .
C10 C11 C10 122(2) 8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C1A 1.235(10) .
O1A Pr1 2.479(8) .
C1A O1A 1.235(10) 16_557
O2A C2A 1.167(13) .
O2A Pr1 2.441(11) .
C2A O2A 1.167(13) 11_556
Pr1 O2A 2.441(11) 8
Pr1 O2A 2.441(11) 16_556
Pr1 O2A 2.441(11) 24
Pr1 O1A 2.479(8) 16_556
Pr1 N2 2.676(12) .
Pr1 N1 2.686(10) .
Pr1 N1 2.686(10) 8
N1 C1 1.331(18) .
N1 C5 1.334(15) .
C1 C2 1.36(2) .
N2 C6 1.337(15) .
N2 C6 1.337(15) 8
C2 C3 1.40(2) .
N3 C6 1.329(16) .
N3 C7 1.347(15) .
C3 C4 1.34(3) .
N4 C8 1.328(18) .
N4 C10 1.385(14) .
C4 C5 1.41(2) .
C5 C6 1.47(2) .
C7 N3 1.347(15) 8
C7 C8 1.48(3) .
C8 C9 1.328(18) 8
C8 N4 1.328(18) 8
C10 C11 1.321(15) .
C11 C10 1.321(15) 8
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.011 106 70 ' '
2 0.333 0.667 -0.079 365 164 ' '
3 0.667 0.333 -0.079 365 164 ' '
