#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:04:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179912 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/07/7020736.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_7020736
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 H20 N6 O6 Sm'
_chemical_formula_weight         602.78
_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                   25.158(4)
_cell_length_b                   25.158(4)
_cell_length_c                   6.7043(14)
_cell_measurement_reflns_used    506
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      50.471
_cell_measurement_theta_min      4.959
_cell_volume                     3674.8(11)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            32365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  0.7748
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal_prism
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0939P)²+78.2928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                1060
_reflns_number_total             1182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31842c.txt
_cod_data_source_block           c:\docume~1\zhao\desktop\revise~1\sm
_cod_original_sg_symbol_H-M      P63/mcm
_cod_database_code               7020736
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 0.2662(3) 0.5853(14) 0.036(2) Uani 1 2 d S
C1A C 0.0000 0.2431(7) 0.7500 0.024(4) Uani 1 4 d S
H1AA H 0.0000 0.2051 0.7500 0.029 Uiso 1 4 d SR
O2A O 0.0641(7) 0.2069(7) 0.450(2) 0.046(3) Uani 0.50 1 d PDU
C2A C 0.0887(3) 0.1774(7) 0.5000 0.050(4) Uani 1 2 d SD
H2AA H 0.0667 0.1333 0.5000 0.060 Uiso 1 2 d SR
Sm1 Sm 0.0000 0.22761(3) 0.2500 0.0186(4) Uani 1 4 d S
N1 N 0.1065(5) 0.3317(5) 0.2500 0.027(2) Uani 1 2 d S
C1 C 0.1589(7) 0.3292(6) 0.2500 0.037(3) Uani 1 2 d SU
H1 H 0.1562 0.2901 0.2500 0.045 Uiso 1 2 calc SR
N2 N 0.0000 0.3324(6) 0.2500 0.025(2) Uani 1 4 d SU
C2 C 0.2175(7) 0.3823(7) 0.2500 0.045(2) Uani 1 2 d SU
H2 H 0.2538 0.3795 0.2500 0.054 Uiso 1 2 calc SR
N3 N 0.0542(6) 0.4415(5) 0.2500 0.0329(17) Uani 1 2 d SU
C3 C 0.2204(8) 0.4390(7) 0.2500 0.046(2) Uani 1 2 d SU
H3 H 0.2592 0.4757 0.2500 0.055 Uiso 1 2 calc SR
N4 N -0.0550(7) 0.4968(6) 0.2500 0.0466(16) Uani 1 2 d SDU
C4 C 0.1675(7) 0.4421(7) 0.2500 0.042(2) Uani 1 2 d SU
H4 H 0.1693 0.4807 0.2500 0.050 Uiso 1 2 calc SR
C5 C 0.1099(7) 0.3866(6) 0.2500 0.0325(19) Uani 1 2 d SU
C6 C 0.0520(6) 0.3864(6) 0.2500 0.0291(17) Uani 1 2 d SU
C7 C 0.0000 0.4380(8) 0.2500 0.036(2) Uani 1 4 d SU
C8 C 0.0000 0.4989(9) 0.2500 0.0429(19) Uani 1 4 d SDU
C9 C -0.0550(7) 0.4968(6) 0.2500 0.0466(16) Uani 0.00 2 d SPU
C10 C -0.0521(9) 0.5529(7) 0.2500 0.048(2) Uani 1 2 d SU
C11 C 0.0000 0.6063(9) 0.2500 0.050(3) Uani 1 4 d SDU
H5 H -0.0905(9) 0.4538(16) 0.2500 2(3) Uiso 1 2 d SD
H6 H -0.0892(9) 0.5518(12) 0.2500 0.13(11) Uiso 1 2 d SD
H7 H 0.0000 0.6461(12) 0.2500 0.02(5) Uiso 1 4 d SD
O3W O 0.2246(9) 0.6123(4) 0.5000 0.122(6) Uani 1 2 d SU
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'
Sm Sm -0.1638 3.4418 '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 Sm1 129.0(8) . .
O1A C1A O1A 124.7(15) . 16_557
C2A O2A Sm1 154.3(12) . .
O2A C2A O2A 116.8(19) 11_556 .
O2A Sm1 O2A 73.1(8) 8 16_556
O2A Sm1 O2A 111.1(8) 8 .
O2A Sm1 O2A 69.5(8) 16_556 .
O2A Sm1 O2A 69.5(8) 8 24
O2A Sm1 O2A 111.1(8) 16_556 24
O2A Sm1 O2A 73.1(8) . 24
O2A Sm1 O1A 138.4(4) 8 .
O2A Sm1 O1A 138.4(4) 16_556 .
O2A Sm1 O1A 72.6(4) . .
O2A Sm1 O1A 72.6(4) 24 .
O2A Sm1 O1A 72.6(4) 8 16_556
O2A Sm1 O1A 72.6(4) 16_556 16_556
O2A Sm1 O1A 138.4(4) . 16_556
O2A Sm1 O1A 138.4(4) 24 16_556
O1A Sm1 O1A 133.3(4) . 16_556
O2A Sm1 N2 124.4(4) 8 .
O2A Sm1 N2 124.4(4) 16_556 .
O2A Sm1 N2 124.4(4) . .
O2A Sm1 N2 124.4(4) 24 .
O1A Sm1 N2 66.7(2) . .
O1A Sm1 N2 66.7(2) 16_556 .
O2A Sm1 N1 75.6(4) 8 8
O2A Sm1 N1 142.6(4) 16_556 8
O2A Sm1 N1 142.6(4) . 8
O2A Sm1 N1 75.6(4) 24 8
O1A Sm1 N1 78.99(12) . 8
O1A Sm1 N1 78.99(12) 16_556 8
N2 Sm1 N1 61.2(2) . 8
O2A Sm1 N1 142.6(4) 8 .
O2A Sm1 N1 75.6(4) 16_556 .
O2A Sm1 N1 75.6(4) . .
O2A Sm1 N1 142.6(4) 24 .
O1A Sm1 N1 78.99(12) . .
O1A Sm1 N1 78.99(12) 16_556 .
N2 Sm1 N1 61.2(2) . .
N1 Sm1 N1 122.3(4) 8 .
C5 N1 C1 119.1(12) . .
C5 N1 Sm1 122.0(9) . .
C1 N1 Sm1 118.9(8) . .
N1 C1 C2 122.6(13) . .
C6 N2 C6 116.2(16) . 8
C6 N2 Sm1 121.9(8) . .
C6 N2 Sm1 121.9(8) 8 .
C3 C2 C1 117.8(15) . .
C7 N3 C6 114.7(12) . .
C2 C3 C4 120.2(14) . .
C8 N4 C10 115.5(15) . .
C3 C4 C5 119.0(13) . .
N1 C5 C4 121.3(13) . .
N1 C5 C6 116.7(12) . .
C4 C5 C6 122.0(12) . .
N2 C6 N3 124.0(13) . .
N2 C6 C5 118.3(11) . .
N3 C6 C5 117.7(11) . .
N3 C7 N3 126.5(18) 8 .
N3 C7 C8 116.7(9) 8 .
N3 C7 C8 116.7(9) . .
C9 C8 N4 0(2) 8 8
C9 C8 N4 123.8(19) 8 .
N4 C8 N4 123.8(19) 8 .
C9 C8 C7 118.1(9) 8 .
N4 C8 C7 118.1(9) 8 .
N4 C8 C7 118.1(9) . .
C11 C10 N4 123.8(17) . .
C10 C11 C10 118(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 1.247(12) .
O1A Sm1 2.448(9) .
C1A O1A 1.247(12) 16_557
O2A C2A 1.227(10) .
O2A Sm1 2.346(11) .
C2A O2A 1.227(11) 11_556
Sm1 O2A 2.346(11) 8
Sm1 O2A 2.346(11) 16_556
Sm1 O2A 2.346(11) 24
Sm1 O1A 2.448(9) 16_556
Sm1 N2 2.636(14) .
Sm1 N1 2.650(11) 8
Sm1 N1 2.650(11) .
N1 C5 1.342(17) .
N1 C1 1.349(18) .
C1 C2 1.41(2) .
N2 C6 1.334(15) .
N2 C6 1.334(15) 8
C2 C3 1.39(2) .
N3 C7 1.322(15) .
N3 C6 1.358(17) .
C3 C4 1.37(2) .
N4 C8 1.358(17) .
N4 C10 1.377(19) .
C4 C5 1.42(2) .
C5 C6 1.45(2) .
C7 N3 1.322(15) 8
C7 C8 1.53(3) .
C8 C9 1.358(17) 8
C8 N4 1.358(17) 8
C10 C11 1.33(2) .
C11 C10 1.33(2) 8
