#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053255.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_7053255
loop_
_publ_author_name
'Thakuria, Ranjit'
'Sarma, Bipul'
'Nangia, Ashwini'
_publ_section_title
;
 Supramolecular networks of a H-shaped aromatic phenol host
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              623
_journal_paper_doi               10.1039/b9nj00234k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C32 H26 O4, 2(C8 H6 N2)'
_chemical_formula_sum            'C48 H38 N4 O4'
_chemical_formula_weight         734.82
_chemical_name_common
;1:2 complex of 1,4-di(bis(4'-hydroxyphenyl)methyl)benzene and
quinoxaline
;
_chemical_name_systematic
;
1:2 complex of 1,4-di[bis(4'-hydroxyphenyl)methyl]benzene
and quinoxaline
;
_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                 93.044(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.472(6)
_cell_length_b                   16.115(6)
_cell_length_c                   8.057(3)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.53
_cell_volume                     1876.4(13)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11675
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0829
_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)+(0.0514P)²+0.4728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                2287
_reflns_number_total             3678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00234k.txt
_cod_data_source_block           an645_1_Quinox
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1876.3(13)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7053255
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
C1 C 1.2429(2) 0.15593(18) 0.0008(4) 0.0451(8) Uani 1 1 d .
C2 C 1.1589(2) 0.14408(18) -0.0826(4) 0.0460(8) Uani 1 1 d .
H2 H 1.1558 0.1368 -0.1973 0.055 Uiso 1 1 calc R
C3 C 1.0782(2) 0.14301(17) 0.0039(4) 0.0392(8) Uani 1 1 d .
H3 H 1.0215 0.1363 -0.0546 0.047 Uiso 1 1 calc R
C4 C 1.0803(2) 0.15172(16) 0.1749(4) 0.0365(7) Uani 1 1 d .
C5 C 1.1662(2) 0.16511(18) 0.2561(4) 0.0444(8) Uani 1 1 d .
H5 H 1.1696 0.1725 0.3707 0.053 Uiso 1 1 calc R
C6 C 1.2464(2) 0.16779(18) 0.1715(4) 0.0458(8) Uani 1 1 d .
H6 H 1.3028 0.1775 0.2288 0.055 Uiso 1 1 calc R
C7 C 0.9957(2) 0.14586(17) 0.2809(3) 0.0382(8) Uani 1 1 d .
H7 H 0.9970 0.1950 0.3527 0.046 Uiso 1 1 calc R
C8 C 0.9027(2) 0.14656(17) 0.1828(3) 0.0356(7) Uani 1 1 d .
C9 C 0.8394(2) 0.21026(18) 0.1974(4) 0.0425(8) Uani 1 1 d .
H9 H 0.8545 0.2545 0.2679 0.051 Uiso 1 1 calc R
C10 C 0.7546(2) 0.21003(18) 0.1103(4) 0.0457(8) Uani 1 1 d .
H10 H 0.7131 0.2531 0.1248 0.055 Uiso 1 1 calc R
C11 C 0.7312(2) 0.14616(18) 0.0018(4) 0.0408(8) Uani 1 1 d .
C12 C 0.7918(2) 0.08029(18) -0.0117(4) 0.0410(8) Uani 1 1 d .
H12 H 0.7762 0.0358 -0.0810 0.049 Uiso 1 1 calc R
C13 C 0.8754(2) 0.08122(18) 0.0783(4) 0.0387(8) Uani 1 1 d .
H13 H 0.9153 0.0364 0.0689 0.046 Uiso 1 1 calc R
C14 C 1.0010(2) 0.07030(17) 0.3954(3) 0.0338(7) Uani 1 1 d .
C15 C 0.9653(2) 0.07450(18) 0.5507(3) 0.0382(8) Uani 1 1 d .
H15 H 0.9418 0.1246 0.5872 0.046 Uiso 1 1 calc R
C16 C 1.0363(2) -0.00538(18) 0.3467(4) 0.0416(8) Uani 1 1 d .
H16 H 1.0614 -0.0099 0.2433 0.050 Uiso 1 1 calc R
C17 C 0.2725(3) 0.0051(2) 0.5950(5) 0.0658(11) Uani 1 1 d .
H17 H 0.2271 -0.0069 0.6687 0.079 Uiso 1 1 calc R
C18 C 0.2862(3) -0.0498(2) 0.4645(5) 0.0661(11) Uani 1 1 d .
H18 H 0.2488 -0.0967 0.4547 0.079 Uiso 1 1 calc R
C19 C 0.4010(2) 0.0315(2) 0.3744(4) 0.0473(9) Uani 1 1 d .
C20 C 0.4688(3) 0.0500(3) 0.2612(5) 0.0681(11) Uani 1 1 d .
H20 H 0.4796 0.0134 0.1752 0.082 Uiso 1 1 calc R
C21 C 0.5186(3) 0.1214(3) 0.2776(6) 0.0853(14) Uani 1 1 d .
H21 H 0.5625 0.1336 0.2010 0.102 Uiso 1 1 calc R
C22 C 0.5048(3) 0.1766(3) 0.4081(6) 0.0835(13) Uani 1 1 d .
H22 H 0.5399 0.2249 0.4181 0.100 Uiso 1 1 calc R
C23 C 0.4407(3) 0.1601(2) 0.5195(5) 0.0668(11) Uani 1 1 d .
H23 H 0.4321 0.1969 0.6062 0.080 Uiso 1 1 calc R
C24 C 0.3873(2) 0.0880(2) 0.5049(4) 0.0456(8) Uani 1 1 d .
H1A H 1.317(2) 0.133(2) -0.181(5) 0.078(13) Uiso 1 1 d .
H2A H 0.644(3) 0.111(3) -0.175(5) 0.099(15) Uiso 1 1 d .
N1 N 0.3212(2) 0.07254(19) 0.6170(3) 0.0573(8) Uani 1 1 d .
N2 N 0.3486(2) -0.03883(18) 0.3558(4) 0.0562(8) Uani 1 1 d .
O1 O 1.32518(17) 0.15679(17) -0.0751(4) 0.0671(8) Uani 1 1 d .
O2 O 0.64741(16) 0.14968(15) -0.0861(3) 0.0574(7) Uani 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_3
O1 C1 C2 123.6(3) .
O1 C1 C6 117.1(3) .
C2 C1 C6 119.3(3) .
C1 C2 C3 120.2(3) .
C4 C3 C2 121.5(3) .
C3 C4 C5 117.2(3) .
C3 C4 C7 124.9(3) .
C5 C4 C7 117.9(3) .
C6 C5 C4 121.9(3) .
C5 C6 C1 119.9(3) .
C8 C7 C14 109.5(2) .
C8 C7 C4 114.8(2) .
C14 C7 C4 111.7(2) .
C9 C8 C13 116.4(3) .
C9 C8 C7 122.1(3) .
C13 C8 C7 121.5(3) .
C10 C9 C8 121.9(3) .
C11 C10 C9 120.3(3) .
O2 C11 C10 118.4(3) .
O2 C11 C12 122.5(3) .
C10 C11 C12 119.1(3) .
C13 C12 C11 119.5(3) .
C12 C13 C8 122.7(3) .
C15 C14 C16 117.4(3) .
C15 C14 C7 119.9(2) .
C16 C14 C7 122.5(2) .
C14 C15 C16 121.3(3) 3_756
C14 C16 C15 121.3(3) 3_756
N1 C17 C18 122.3(3) .
N2 C18 C17 123.4(3) .
N2 C19 C20 120.4(3) .
N2 C19 C24 121.1(3) .
C20 C19 C24 118.4(3) .
C21 C20 C19 120.1(4) .
C20 C21 C22 121.0(4) .
C23 C22 C21 120.3(4) .
C22 C23 C24 120.3(4) .
N1 C24 C23 119.8(3) .
N1 C24 C19 120.2(3) .
C23 C24 C19 120.0(3) .
C17 N1 C24 116.9(3) .
C18 N2 C19 116.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.367(4) .
C1 C2 1.371(4) .
C1 C6 1.387(4) .
C2 C3 1.392(4) .
C3 C4 1.384(4) .
C4 C5 1.390(4) .
C4 C7 1.532(4) .
C5 C6 1.378(4) .
C7 C8 1.524(4) .
C7 C14 1.527(4) .
C8 C9 1.385(4) .
C8 C13 1.392(4) .
C9 C10 1.381(4) .
C10 C11 1.381(4) .
C11 O2 1.373(4) .
C11 C12 1.385(4) .
C12 C13 1.377(4) .
C14 C15 1.381(4) .
C14 C16 1.387(4) .
C15 C16 1.388(4) 3_756
C16 C15 1.388(4) 3_756
C17 N1 1.302(4) .
C17 C18 1.396(5) .
C18 N2 1.304(4) .
C19 N2 1.368(4) .
C19 C20 1.407(5) .
C19 C24 1.412(4) .
C20 C21 1.359(6) .
C21 C22 1.400(6) .
C22 C23 1.351(5) .
C23 C24 1.398(4) .
C24 N1 1.373(4) .
