#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052351.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_7052351
loop_
_publ_author_name
'Laugel, Guillaume'
'Graf, Ernest'
'Hosseini, Mir Wais'
'Planeix, Jean-Marc'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Molecular tectonics: on the formation of tubular coordination networks
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1340
_journal_paper_doi               10.1039/b607982m
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         '(C64 H60 N4 O8), (C6), 2(O0.25), 0.25(O4)'
_chemical_formula_sum            'C70 H60 N4 O9.5'
_chemical_formula_weight         1109.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_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                   17.0505(6)
_cell_length_b                   17.6067(6)
_cell_length_c                   12.0448(5)
_cell_measurement_reflns_used    4985
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.39
_cell_volume                     3615.9(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43812
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.1117
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.2845
_reflns_number_gt                2270
_reflns_number_total             5262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607982m.txt
_cod_data_source_block           e100a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pban
_cod_original_formula_sum        'C70 H60 N4 O9.50'
_cod_database_code               7052351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1046(2) 0.39941(17) 0.2929(2) 0.0549(8) Uani 1 1 d . . .
C2 C 0.1645(2) 0.36547(17) 0.2340(2) 0.0546(8) Uani 1 1 d . . .
C3 C 0.18573(18) 0.29056(17) 0.2630(2) 0.0511(8) Uani 1 1 d . . .
C4 C 0.14437(17) 0.25237(16) 0.3473(2) 0.0472(7) Uani 1 1 d . . .
C5 C 0.08513(17) 0.29037(16) 0.4080(2) 0.0475(7) Uani 1 1 d . . .
C6 C 0.06400(18) 0.36493(17) 0.3793(2) 0.0519(8) Uani 1 1 d . . .
C7 C 0.2034(2) 0.4072(2) 0.1385(3) 0.0780(11) Uani 1 1 d . . .
H7A H 0.1940 0.3802 0.0705 0.117 Uiso 1 1 calc R . .
H7B H 0.2588 0.4103 0.1516 0.117 Uiso 1 1 calc R . .
H7C H 0.1820 0.4575 0.1329 0.117 Uiso 1 1 calc R . .
C8 C 0.2500 0.2500 0.1976(3) 0.0577(11) Uani 1 2 d S . .
H8A H 0.2750 0.2871 0.1497 0.069 Uiso 0.50 1 calc PR . .
H8B H 0.2250 0.2129 0.1497 0.069 Uiso 0.50 1 calc PR . .
C9 C 0.1589(2) 0.16889(15) 0.3684(2) 0.0533(8) Uani 1 1 d . . .
H9A H 0.1981 0.1633 0.4250 0.080 Uiso 1 1 calc R . .
H9B H 0.1767 0.1452 0.3012 0.080 Uiso 1 1 calc R . .
H9C H 0.1111 0.1452 0.3924 0.080 Uiso 1 1 calc R . .
C10 C 0.0404(3) 0.2500 0.5000 0.0520(10) Uani 1 2 d S . .
H10A H 0.0065 0.2127 0.4651 0.062 Uiso 0.50 1 calc PR . .
H10B H 0.0065 0.2873 0.5349 0.062 Uiso 0.50 1 calc PR . .
C11 C -0.0035(2) 0.4066(2) 0.4359(3) 0.0720(10) Uani 1 1 d . . .
H11A H -0.0515 0.3794 0.4237 0.108 Uiso 1 1 calc R . .
H11B H -0.0080 0.4569 0.4056 0.108 Uiso 1 1 calc R . .
H11C H 0.0066 0.4099 0.5142 0.108 Uiso 1 1 calc R . .
O1 O 0.08624(14) 0.47648(12) 0.26832(19) 0.0645(7) Uani 1 1 d . . .
C12 C 0.0281(2) 0.4899(2) 0.1950(3) 0.0655(9) Uani 1 1 d . . .
O2 O -0.00781(19) 0.44038(18) 0.1487(2) 0.0923(10) Uani 1 1 d . . .
C13 C 0.0148(2) 0.5725(2) 0.1806(3) 0.0666(10) Uani 1 1 d . . .
C14 C -0.0454(3) 0.5959(3) 0.1102(3) 0.0889(14) Uani 1 1 d . . .
H14 H -0.0751 0.5592 0.0738 0.107 Uiso 1 1 calc R . .
N1 N -0.0620(3) 0.6696(3) 0.0931(4) 0.1251(19) Uani 1 1 d . . .
C15 C -0.0163(4) 0.7225(3) 0.1470(5) 0.122(2) Uani 1 1 d . . .
H15 H -0.0267 0.7738 0.1355 0.146 Uiso 1 1 calc R . .
C16 C 0.0416(3) 0.7035(2) 0.2143(4) 0.1012(16) Uani 1 1 d . . .
H16 H 0.0713 0.7411 0.2485 0.121 Uiso 1 1 calc R . .
C17 C 0.0587(3) 0.6265(2) 0.2346(3) 0.0800(12) Uani 1 1 d . . .
H17 H 0.0986 0.6126 0.2832 0.096 Uiso 1 1 calc R . .
C18 C 0.2771(9) 0.5336(11) 0.4598(15) 0.178(6) Uiso 0.50 1 d PU . .
C19 C 0.2834(7) 0.5464(8) 0.3546(11) 0.120(3) Uiso 0.50 1 d PU . .
C20 C 0.2774(18) 0.6068(17) 0.318(3) 0.266(12) Uiso 0.50 1 d PU . .
O3 O 0.1938(14) 0.6104(14) 0.970(2) 0.184(8) Uiso 0.25 1 d P . .
O4 O 0.2500 0.7500 0.0000 0.324(19) Uiso 0.50 4 d SP . .
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'
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
C2 C1 C6 124.4(3) . . ?
C2 C1 O1 117.9(3) . . ?
C6 C1 O1 117.6(3) . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 C7 120.3(3) . . ?
C3 C2 C7 121.9(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C8 120.6(2) . . ?
C2 C3 C8 119.5(2) . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C9 120.2(3) . . ?
C5 C4 C9 119.3(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C10 119.1(2) . . ?
C4 C5 C10 120.9(2) . . ?
C1 C6 C5 117.7(3) . . ?
C1 C6 C11 120.0(3) . . ?
C5 C6 C11 122.2(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C3 117.9(3) . 2 ?
C3 C8 H8A 107.8 . . ?
C3 C8 H8A 107.8 2 . ?
C3 C8 H8B 107.8 . . ?
C3 C8 H8B 107.8 2 . ?
H8A C8 H8B 107.2 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 C5 119.8(3) . 4_556 ?
C5 C10 H10A 107.4 . . ?
C5 C10 H10A 107.4 4_556 . ?
C5 C10 H10B 107.4 . . ?
C5 C10 H10B 107.4 4_556 . ?
H10A C10 H10B 106.9 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 O1 C1 117.7(3) . . ?
O2 C12 O1 123.5(3) . . ?
O2 C12 C13 125.4(3) . . ?
O1 C12 C13 111.1(3) . . ?
C17 C13 C14 119.0(4) . . ?
C17 C13 C12 122.7(3) . . ?
C14 C13 C12 118.3(4) . . ?
N1 C14 C13 122.3(5) . . ?
N1 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 N1 C15 117.5(5) . . ?
C16 C15 N1 122.7(4) . . ?
C16 C15 H15 118.7 . . ?
N1 C15 H15 118.7 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C13 C17 C16 118.1(5) . . ?
C13 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C19 C18 C18 140(2) . 3_556 ?
C20 C19 C18 122(2) . . ?
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 C2 1.380(5) . ?
C1 C6 1.390(4) . ?
C1 O1 1.424(4) . ?
C2 C3 1.412(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.408(4) . ?
C3 C8 1.527(4) . ?
C4 C5 1.415(4) . ?
C4 C9 1.512(4) . ?
C5 C6 1.404(4) . ?
C5 C10 1.522(3) . ?
C6 C11 1.526(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C3 1.527(4) 2 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C5 1.522(3) 4_556 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O1 C12 1.348(4) . ?
C12 O2 1.202(4) . ?
C12 C13 1.483(5) . ?
C13 C17 1.374(6) . ?
C13 C14 1.394(6) . ?
C14 N1 1.344(6) . ?
C14 H14 0.9300 . ?
N1 C15 1.378(8) . ?
C15 C16 1.321(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.408(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.291(19) . ?
C18 C18 1.34(3) 3_556 ?
C19 C20 1.16(3) . ?
