#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:16:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180497 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216608.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_7216608
loop_
_publ_author_name
'Liu, Rong'
'Valiyaveettil, Suresh'
'Mok, Kum-Fun'
'Vittal, Jagadese J.'
'Hoong, Angelia Kar Min'
_publ_section_title
;
 Solid-state self-assembly of 1,4-bis(2-carboxybenzyloxy)benzene in the
 presence and absence of aromatic amines
;
_journal_issue                   95
_journal_name_full               CrystEngComm
_journal_page_first              574
_journal_paper_doi               10.1039/b206055h
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C34 H28 N2 O6'
_chemical_formula_weight         560.58
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.627(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9416(11)
_cell_length_b                   8.1164(10)
_cell_length_c                   18.832(2)
_cell_measurement_reflns_used    1846
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.5
_cell_volume                     1366.2(3)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1267
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7675
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'distorted hexagonal block'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.001
_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          0.2763
_refine_ls_wR_factor_ref         0.2994
_reflns_number_gt                1702
_reflns_number_total             2409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206055h.txt
_cod_data_source_block           1.dipet
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1366.1(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7216608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.2967(3) 0.2097(3) 0.33862(12) 0.0532(8) Uani 1 1 d .
H1 H 0.3201 0.3007 0.3557 0.10(2) Uiso 1 1 calc R
O2 O 0.2807(4) 0.3532(3) 0.23823(14) 0.0598(9) Uani 1 1 d .
O3 O 0.1045(3) 0.2409(3) 0.08312(12) 0.0477(8) Uani 1 1 d .
N1 N 0.3590(4) 0.4847(4) 0.40687(15) 0.0467(9) Uani 1 1 d .
C1 C 0.2964(5) 0.5382(5) 0.4666(2) 0.0522(10) Uani 1 1 d .
H1A H 0.2240 0.4713 0.4875 0.086(16) Uiso 1 1 calc R
C2 C 0.3318(5) 0.6834(5) 0.4984(2) 0.0589(11) Uani 1 1 d .
H2 H 0.2839 0.7144 0.5402 0.097(18) Uiso 1 1 calc R
C3 C 0.4365(5) 0.7850(5) 0.4703(3) 0.0609(12) Uani 1 1 d .
C4 C 0.5046(5) 0.7305(5) 0.4094(3) 0.0668(14) Uani 1 1 d .
H4 H 0.5791 0.7947 0.3887 0.067(13) Uiso 1 1 calc R
C5 C 0.4625(5) 0.5804(5) 0.3791(2) 0.0542(11) Uani 1 1 d .
H5 H 0.508(6) 0.536(7) 0.336(3) 0.085(16) Uiso 1 1 d .
C6 C 0.4703(7) 0.9417(6) 0.5057(4) 0.103(3) Uani 1 1 d .
H6 H 0.4302 0.9443 0.5513 0.124 Uiso 1 1 calc R
C7 C 0.2676(4) 0.2255(4) 0.27081(19) 0.0406(9) Uani 1 1 d .
C8 C 0.2199(4) 0.0662(4) 0.23660(17) 0.0366(8) Uani 1 1 d .
C9 C 0.2869(4) -0.0793(4) 0.2617(2) 0.0457(9) Uani 1 1 d .
H9 H 0.3562 -0.0742 0.3001 0.036(9) Uiso 1 1 calc R
C10 C 0.2535(5) -0.2290(4) 0.2315(2) 0.0518(11) Uani 1 1 d .
H10 H 0.3026 -0.3249 0.2478 0.067(12) Uiso 1 1 calc R
C11 C 0.1472(5) -0.2376(5) 0.1771(2) 0.0543(11) Uani 1 1 d .
H11 H 0.1218 -0.3401 0.1568 0.064(12) Uiso 1 1 calc R
C12 C 0.0778(4) -0.0956(5) 0.1522(2) 0.0495(10) Uani 1 1 d .
H12 H 0.0046 -0.1031 0.1155 0.047(10) Uiso 1 1 calc R
C13 C 0.1144(4) 0.0583(4) 0.18057(18) 0.0407(9) Uani 1 1 d .
C14 C 0.0350(4) 0.2060(5) 0.14926(18) 0.0432(9) Uani 1 1 d .
H14A H -0.0716 0.1822 0.1413 0.041(9) Uiso 1 1 calc R
H14B H 0.0449 0.3006 0.1814 0.052(10) Uiso 1 1 calc R
C15 C 0.0473(4) 0.3716(4) 0.04397(16) 0.0369(8) Uani 1 1 d .
C16 C 0.1163(4) 0.4010(4) -0.02011(17) 0.0380(8) Uani 1 1 d .
H16 H 0.1961 0.3337 -0.0337 0.034(8) Uiso 1 1 calc R
C17 C 0.0684(4) 0.5287(4) -0.06431(17) 0.0397(9) Uani 1 1 d .
H17 H 0.1148 0.5469 -0.1078 0.058(11) Uiso 1 1 calc R
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
C15 O3 C14 116.8(3) .
C5 N1 C1 116.9(3) .
N1 C1 C2 123.6(4) .
C1 C2 C3 120.5(4) .
C2 C3 C4 116.8(4) .
C2 C3 C6 118.9(5) .
C4 C3 C6 124.4(5) .
C3 C4 C5 119.9(4) .
N1 C5 C4 122.3(4) .
C6 C6 C3 138.3(12) 3_676
O2 C7 O1 124.1(3) .
O2 C7 C8 123.3(3) .
O1 C7 C8 112.5(3) .
C13 C8 C9 119.3(3) .
C13 C8 C7 122.8(3) .
C9 C8 C7 117.9(3) .
C10 C9 C8 121.4(4) .
C9 C10 C11 119.4(3) .
C10 C11 C12 120.1(3) .
C11 C12 C13 121.2(4) .
C12 C13 C8 118.5(3) .
C12 C13 C14 117.5(3) .
C8 C13 C14 124.0(3) .
O3 C14 C13 106.6(3) .
C17 C15 O3 124.9(3) 3_565
C17 C15 C16 119.7(3) 3_565
O3 C15 C16 115.4(3) .
C17 C16 C15 120.7(3) .
C15 C17 C16 119.5(3) 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.302(4) .
O2 C7 1.212(4) .
O3 C15 1.382(4) .
O3 C14 1.436(4) .
N1 C5 1.326(5) .
N1 C1 1.343(5) .
C1 C2 1.355(6) .
C2 C3 1.366(7) .
C3 C4 1.385(8) .
C3 C6 1.464(6) .
C4 C5 1.392(6) .
C6 C6 1.109(12) 3_676
C7 C8 1.501(4) .
C8 C13 1.397(5) .
C8 C9 1.401(5) .
C9 C10 1.371(5) .
C10 C11 1.381(6) .
C11 C12 1.384(6) .
C12 C13 1.394(5) .
C13 C14 1.505(5) .
C15 C17 1.377(5) 3_565
C15 C16 1.391(5) .
C16 C17 1.389(5) .
C17 C15 1.377(5) 3_565
