#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:54:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203197.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_7203197
loop_
_publ_author_name
'Zeng, Qingdao'
'Wu, Dongxia'
'Ma, Hongwei'
'Shu, Chuying'
'Li, Yan'
'Wang, Chen'
_publ_section_title
;
 Polymeric hydrogen-bonded supramolecules by self-assembling of
 adamantane derivatives with bipyridines
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              189
_journal_paper_doi               10.1039/b516212b
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C34 H34 N2 O2'
_chemical_formula_weight         502.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens
;
hydrogen atoms are generated by HFIX instructions or difmap
;
_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            4
_cell_length_a                   6.3316(13)
_cell_length_b                   12.517(3)
_cell_length_c                   33.042(7)
_cell_measurement_reflns_used    16481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.47
_cell_volume                     2618.7(10)
_computing_cell_refinement
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381 USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1998) SHELXS98, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion
4.2 for MSDOS (1990), Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin,
USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1998) SHELXL98, Program
for the refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1998) SHELXL98, Program
for the Refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1998) SHELXS98, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            16481
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment
;
hydrogen coordinates ride on the coordinates
of the previous atom, the isotropic U values
are 1.2 OR 1.5 time over the U values of the
previous atom.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                1553
_reflns_number_total             2928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516212b.txt
_cod_data_source_block           a
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_cell_volume        2618.8(9)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7203197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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
O O 0.2631(2) -0.11807(9) 0.09164(3) 0.0584(3) Uani 1 1 d . . .
N N -0.0655(2) -0.24917(10) 0.06603(4) 0.0558(4) Uani 1 1 d . . .
C1 C 0.2056(3) -0.04202(11) 0.11940(4) 0.0419(4) Uani 1 1 d . . .
C2 C 0.0086(3) -0.03866(11) 0.13734(4) 0.0458(4) Uani 1 1 d . . .
H2 H -0.0934 -0.0886 0.1301 0.055 Uiso 1 1 calc R . .
C3 C -0.0378(2) 0.03819(10) 0.16589(4) 0.0412(4) Uani 1 1 d . . .
H3 H -0.1712 0.0383 0.1777 0.049 Uiso 1 1 calc R . .
C4 C 0.1074(2) 0.11571(10) 0.17771(4) 0.0333(3) Uani 1 1 d . . .
C5 C 0.3015(2) 0.11268(11) 0.15823(4) 0.0423(4) Uani 1 1 d . . .
H5 H 0.4020 0.1641 0.1646 0.051 Uiso 1 1 calc R . .
C6 C 0.3512(3) 0.03568(11) 0.12952(4) 0.0457(4) Uani 1 1 d . . .
H6 H 0.4829 0.0364 0.1171 0.055 Uiso 1 1 calc R . .
C7 C 0.0551(2) 0.19196(10) 0.21231(4) 0.0318(3) Uani 1 1 d . . .
C8 C -0.1346(2) 0.26491(10) 0.20287(4) 0.0382(4) Uani 1 1 d . . .
H8A H -0.1011 0.3102 0.1799 0.046 Uiso 1 1 calc R . .
H8B H -0.2559 0.2215 0.1957 0.046 Uiso 1 1 calc R . .
C9 C -0.1888(2) 0.33468(10) 0.23960(4) 0.0403(4) Uani 1 1 d . . .
H9 H -0.3106 0.3798 0.2331 0.048 Uiso 1 1 calc R . .
C10 C 0.0000 0.40570(15) 0.2500 0.0478(6) Uani 1 2 d S . .
H10A H -0.0343 0.4511 0.2729 0.057 Uiso 0.50 1 calc PR . .
H10B H 0.0343 0.4511 0.2271 0.057 Uiso 0.50 1 calc PR . .
C11 C 0.0000 0.12466(13) 0.2500 0.0314(5) Uani 1 2 d S . .
H11A H -0.1191 0.0789 0.2436 0.038 Uiso 0.50 1 calc PR . .
H11B H 0.1191 0.0789 0.2564 0.038 Uiso 0.50 1 calc PR . .
C12 C 0.2425(2) 0.26444(11) 0.22379(4) 0.0378(4) Uani 1 1 d . . .
H12A H 0.3644 0.2206 0.2301 0.045 Uiso 1 1 calc R . .
H12B H 0.2785 0.3096 0.2009 0.045 Uiso 1 1 calc R . .
C13 C -0.5080(3) -0.47334(11) 0.01681(5) 0.0568(5) Uani 1 1 d . . .
H13 H -0.6292 -0.4842 0.0322 0.068 Uiso 1 1 calc R . .
C14 C -0.3506(3) -0.39693(11) 0.03278(5) 0.0486(4) Uani 1 1 d . . .
C15 C -0.1533(3) -0.37972(12) 0.01587(5) 0.0534(5) Uani 1 1 d . . .
H15 H -0.1127 -0.4170 -0.0072 0.064 Uiso 1 1 calc R . .
C16 C -0.0170(3) -0.30676(11) 0.03342(5) 0.0548(5) Uani 1 1 d . . .
H16 H 0.1156 -0.2974 0.0218 0.066 Uiso 1 1 calc R . .
C17 C -0.2563(3) -0.26509(14) 0.08141(5) 0.0655(5) Uani 1 1 d . . .
H17 H -0.2950 -0.2247 0.1038 0.079 Uiso 1 1 calc R . .
C18 C -0.4004(3) -0.33665(12) 0.06667(5) 0.0594(5) Uani 1 1 d . . .
H18 H -0.5307 -0.3448 0.0793 0.071 Uiso 1 1 calc R . .
HO H 0.139(3) -0.1588(13) 0.0845(5) 0.088(6) Uiso 1 1 d . . .
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
C17 N C16 116.01(15) . . ?
O C1 C6 118.26(14) . . ?
O C1 C2 123.23(14) . . ?
C6 C1 C2 118.51(14) . . ?
C3 C2 C1 120.48(14) . . ?
C2 C3 C4 122.48(14) . . ?
C5 C4 C3 115.81(13) . . ?
C5 C4 C7 123.85(12) . . ?
C3 C4 C7 120.17(13) . . ?
C4 C5 C6 122.45(14) . . ?
C1 C6 C5 120.20(14) . . ?
C4 C7 C12 112.68(11) . . ?
C4 C7 C8 112.86(11) . . ?
C12 C7 C8 107.52(10) . . ?
C4 C7 C11 108.19(10) . . ?
C12 C7 C11 107.25(10) . . ?
C8 C7 C11 108.11(10) . . ?
C9 C8 C7 110.59(11) . . ?
C10 C9 C12 109.23(10) . 3 ?
C10 C9 C8 109.50(11) . . ?
C12 C9 C8 110.32(10) 3 . ?
C9 C10 C9 108.89(14) . 3 ?
C7 C11 C7 113.85(14) 3 . ?
C9 C12 C7 111.17(12) 3 . ?
C13 C13 C14 125.7(2) 5_445 . ?
C18 C14 C15 116.49(15) . . ?
C18 C14 C13 119.14(16) . . ?
C15 C14 C13 124.36(15) . . ?
C16 C15 C14 119.74(16) . . ?
N C16 C15 123.51(17) . . ?
N C17 C18 124.74(16) . . ?
C17 C18 C14 119.48(16) . . ?
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
O C1 1.3714(16) . ?
N C17 1.326(2) . ?
N C16 1.3324(19) . ?
C1 C6 1.3810(19) . ?
C1 C2 1.381(2) . ?
C2 C3 1.3790(19) . ?
C3 C4 1.3929(18) . ?
C4 C5 1.388(2) . ?
C4 C7 1.5256(18) . ?
C5 C6 1.3885(19) . ?
C7 C12 1.5411(18) . ?
C7 C8 1.5404(18) . ?
C7 C11 1.5435(15) . ?
C8 C9 1.5342(18) . ?
C9 C10 1.5289(17) . ?
C9 C12 1.5335(17) 3 ?
C10 C9 1.5289(17) 3 ?
C11 C7 1.5435(15) 3 ?
C12 C9 1.5335(17) 3 ?
C13 C13 1.300(3) 5_445 ?
C13 C14 1.479(2) . ?
C14 C18 1.387(2) . ?
C14 C15 1.385(2) . ?
C15 C16 1.384(2) . ?
C17 C18 1.368(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O C1 C2 C3 178.23(13) . . . . ?
C6 C1 C2 C3 -2.6(2) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C2 C3 C4 C7 -174.07(12) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C7 C4 C5 C6 173.67(13) . . . . ?
O C1 C6 C5 -178.40(12) . . . . ?
C2 C1 C6 C5 2.3(2) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C5 C4 C7 C12 -0.86(18) . . . . ?
C3 C4 C7 C12 174.34(12) . . . . ?
C5 C4 C7 C8 121.16(15) . . . . ?
C3 C4 C7 C8 -63.64(16) . . . . ?
C5 C4 C7 C11 -119.26(13) . . . . ?
C3 C4 C7 C11 55.94(15) . . . . ?
C4 C7 C8 C9 176.40(11) . . . . ?
C12 C7 C8 C9 -58.72(14) . . . . ?
C11 C7 C8 C9 56.77(13) . . . . ?
C7 C8 C9 C10 61.01(13) . . . . ?
C7 C8 C9 C12 -59.23(15) . . . 3 ?
C12 C9 C10 C9 60.19(8) 3 . . 3 ?
C8 C9 C10 C9 -60.72(8) . . . 3 ?
C4 C7 C11 C7 179.56(12) . . . 3 ?
C12 C7 C11 C7 57.76(8) . . . 3 ?
C8 C7 C11 C7 -57.90(8) . . . 3 ?
C4 C7 C12 C9 -176.28(10) . . . 3 ?
C8 C7 C12 C9 58.73(14) . . . 3 ?
C11 C7 C12 C9 -57.33(13) . . . 3 ?
C13 C13 C14 C18 172.5(2) 5_445 . . . ?
C13 C13 C14 C15 -6.8(3) 5_445 . . . ?
C18 C14 C15 C16 1.1(2) . . . . ?
C13 C14 C15 C16 -179.52(14) . . . . ?
C17 N C16 C15 -0.1(2) . . . . ?
C14 C15 C16 N -1.1(2) . . . . ?
C16 N C17 C18 1.4(3) . . . . ?
N C17 C18 C14 -1.3(3) . . . . ?
C15 C14 C18 C17 0.0(2) . . . . ?
C13 C14 C18 C17 -179.40(15) . . . . ?
