#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:35:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180086 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053253.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_7053253
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'
_chemical_formula_sum            'C32 H26 O4'
_chemical_formula_weight         474.53
_chemical_name_common            1,4-di(bis(4'-hydroxyphenyl)methyl)benzene
_chemical_name_systematic
;
1,4-di[bis(4'-hydroxyphenyl)methyl]benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.849(2)
_cell_angle_beta                 102.082(2)
_cell_angle_gamma                115.675(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1926(10)
_cell_length_b                   11.0478(10)
_cell_length_c                   13.0960(14)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.44
_cell_measurement_theta_min      2.36
_cell_volume                     1224.1(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      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.1095
_diffrn_reflns_av_sigmaI/netI    0.1516
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12394
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0786
_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)+(0.0286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2595
_reflns_number_total             4633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00234k.txt
_cod_data_source_block           an479_1_pure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P-1 '
_cod_database_code               7053253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.4907(4) 1.1255(3) 0.2728(3) 0.0174(8) Uani 1 1 d .
C2 C 0.5145(4) 1.0321(4) 0.3191(3) 0.0221(9) Uani 1 1 d .
H2 H 0.5657 1.0614 0.3965 0.027 Uiso 1 1 calc R
C3 C 0.4624(4) 0.8943(3) 0.2509(3) 0.0184(8) Uani 1 1 d .
H3 H 0.4790 0.8301 0.2828 0.022 Uiso 1 1 calc R
C4 C 0.3879(4) 0.8488(3) 0.1389(3) 0.0141(8) Uani 1 1 d .
C5 C 0.3641(4) 0.9445(3) 0.0944(3) 0.0230(9) Uani 1 1 d .
H5 H 0.3117 0.9147 0.0172 0.028 Uiso 1 1 calc R
C6 C 0.4149(4) 1.0821(4) 0.1601(3) 0.0228(9) Uani 1 1 d .
H6 H 0.3979 1.1461 0.1282 0.027 Uiso 1 1 calc R
C7 C 0.3315(4) 0.6978(3) 0.0620(3) 0.0185(8) Uani 1 1 d .
H7 H 0.3521 0.7077 -0.0081 0.022 Uiso 1 1 calc R
C8 C 0.4217(4) 0.6296(3) 0.1097(3) 0.0152(8) Uani 1 1 d .
C9 C 0.3675(4) 0.5340(3) 0.1641(3) 0.0213(9) Uani 1 1 d .
H9 H 0.2687 0.5062 0.1714 0.026 Uiso 1 1 calc R
C10 C 0.4549(4) 0.4773(4) 0.2086(3) 0.0225(9) Uani 1 1 d .
H10 H 0.4161 0.4119 0.2463 0.027 Uiso 1 1 calc R
C11 C 0.5972(4) 0.5162(3) 0.1978(3) 0.0179(8) Uani 1 1 d .
C12 C 0.6543(4) 0.6113(3) 0.1421(3) 0.0188(8) Uani 1 1 d .
H12 H 0.7525 0.6378 0.1340 0.023 Uiso 1 1 calc R
C13 C 0.5654(4) 0.6668(3) 0.0987(3) 0.0172(8) Uani 1 1 d .
H13 H 0.6039 0.7318 0.0606 0.021 Uiso 1 1 calc R
C14 C 0.1585(4) 0.5998(3) 0.0300(3) 0.0148(8) Uani 1 1 d .
C15 C 0.0809(4) 0.5984(3) 0.1051(3) 0.0177(8) Uani 1 1 d .
H15 H 0.1349 0.6666 0.1777 0.021 Uiso 1 1 calc R
C16 C 0.0745(4) 0.5007(3) -0.0763(3) 0.0171(8) Uani 1 1 d .
H16 H 0.1243 0.5007 -0.1301 0.021 Uiso 1 1 calc R
C17 C 0.1563(4) 0.5015(3) 0.4019(3) 0.0180(8) Uani 1 1 d .
C18 C 0.2393(4) 0.4298(3) 0.4045(3) 0.0197(8) Uani 1 1 d .
H18 H 0.3456 0.4787 0.4488 0.024 Uiso 1 1 calc R
C19 C 0.1665(4) 0.2865(3) 0.3421(3) 0.0185(8) Uani 1 1 d .
H19 H 0.2236 0.2377 0.3447 0.022 Uiso 1 1 calc R
C20 C 0.0109(4) 0.2124(3) 0.2757(3) 0.0120(8) Uani 1 1 d .
C21 C -0.0691(4) 0.2872(3) 0.2746(3) 0.0180(8) Uani 1 1 d .
H21 H -0.1753 0.2390 0.2303 0.022 Uiso 1 1 calc R
C22 C 0.0026(4) 0.4307(3) 0.3370(3) 0.0198(9) Uani 1 1 d .
H22 H -0.0542 0.4798 0.3349 0.024 Uiso 1 1 calc R
C23 C -0.0688(4) 0.0550(3) 0.2066(3) 0.0158(8) Uani 1 1 d .
H23 H -0.1824 0.0201 0.1829 0.019 Uiso 1 1 calc R
C24 C -0.0402(4) -0.0304(3) 0.2781(3) 0.0144(8) Uani 1 1 d .
C25 C -0.1369(4) -0.0814(3) 0.3367(3) 0.0171(8) Uani 1 1 d .
H25 H -0.2216 -0.0645 0.3308 0.021 Uiso 1 1 calc R
C26 C -0.1131(4) -0.1578(3) 0.4051(3) 0.0195(8) Uani 1 1 d .
H26 H -0.1826 -0.1954 0.4433 0.023 Uiso 1 1 calc R
C27 C 0.0128(4) -0.1773(3) 0.4157(3) 0.0192(8) Uani 1 1 d .
C28 C 0.1120(4) -0.1274(3) 0.3592(3) 0.0202(9) Uani 1 1 d .
H27 H 0.1981 -0.1424 0.3672 0.024 Uiso 1 1 calc R
C29 C 0.0851(4) -0.0542(3) 0.2896(3) 0.0190(8) Uani 1 1 d .
H29 H 0.1529 -0.0202 0.2495 0.023 Uiso 1 1 calc R
C30 C -0.0310(4) 0.0278(3) 0.1006(3) 0.0143(8) Uani 1 1 d .
C31 C 0.0430(4) 0.1370(3) 0.0597(3) 0.0175(8) Uani 1 1 d .
H31 H 0.0732 0.2322 0.0998 0.021 Uiso 1 1 calc R
C32 C -0.0726(4) -0.1087(3) 0.0375(3) 0.0187(8) Uani 1 1 d .
H32 H -0.1237 -0.1856 0.0625 0.022 Uiso 1 1 calc R
H1A H 0.609(5) 1.289(4) 0.410(3) 0.064(15) Uiso 1 1 d .
H2A H 0.644(5) 0.390(5) 0.266(4) 0.076(17) Uiso 1 1 d .
H3A H 0.171(4) 0.673(4) 0.480(3) 0.044(14) Uiso 1 1 d .
H4B H -0.014(5) -0.267(4) 0.516(3) 0.042(14) Uiso 1 1 d .
O1 O 0.5400(3) 1.2639(2) 0.3366(2) 0.0247(6) Uani 1 1 d .
O2 O 0.6886(3) 0.4639(3) 0.2409(2) 0.0271(7) Uani 1 1 d .
O3 O 0.2338(3) 0.6438(3) 0.4655(2) 0.0264(7) Uani 1 1 d .
O4 O 0.0452(3) -0.2490(3) 0.4833(2) 0.0279(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'
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
C2 C1 C6 120.3(3) . .
C2 C1 O1 121.7(3) . .
C6 C1 O1 118.0(3) . .
C1 C2 C3 119.1(3) . .
C4 C3 C2 121.8(3) . .
C3 C4 C5 117.9(3) . .
C3 C4 C7 122.6(3) . .
C5 C4 C7 119.4(3) . .
C6 C5 C4 121.5(3) . .
C5 C6 C1 119.3(3) . .
C14 C7 C8 110.8(3) . .
C14 C7 C4 112.9(3) . .
C8 C7 C4 112.5(3) . .
C9 C8 C13 118.2(3) . .
C9 C8 C7 123.1(3) . .
C13 C8 C7 118.7(3) . .
C8 C9 C10 121.2(3) . .
C11 C10 C9 119.8(3) . .
C10 C11 O2 122.0(3) . .
C10 C11 C12 120.4(3) . .
O2 C11 C12 117.7(3) . .
C13 C12 C11 118.9(3) . .
C8 C13 C12 121.5(3) . .
C15 C14 C16 117.7(3) . .
C15 C14 C7 122.5(3) . .
C16 C14 C7 119.7(3) . .
C14 C15 C16 121.3(3) . 2_565
C15 C16 C14 121.0(3) 2_565 .
C22 C17 O3 122.4(3) . .
C22 C17 C18 120.1(3) . .
O3 C17 C18 117.5(3) . .
C19 C18 C17 119.7(3) . .
C18 C19 C20 121.3(3) . .
C21 C20 C19 117.7(3) . .
C21 C20 C23 121.1(3) . .
C19 C20 C23 121.3(3) . .
C22 C21 C20 121.5(3) . .
C17 C22 C21 119.8(3) . .
C30 C23 C20 113.8(3) . .
C30 C23 C24 113.1(3) . .
C20 C23 C24 110.5(3) . .
C25 C24 C29 118.4(3) . .
C25 C24 C23 119.5(3) . .
C29 C24 C23 122.1(3) . .
C24 C25 C26 121.3(3) . .
C27 C26 C25 118.6(3) . .
C28 C27 C26 121.6(3) . .
C28 C27 O4 116.6(3) . .
C26 C27 O4 121.8(3) . .
C27 C28 C29 119.1(3) . .
C24 C29 C28 120.9(3) . .
C32 C30 C31 116.4(3) . .
C32 C30 C23 121.2(3) . .
C31 C30 C23 122.4(3) . .
C32 C31 C30 121.1(3) 2 .
C31 C32 C30 122.6(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.380(4) .
C1 C6 1.384(4) .
C1 O1 1.387(4) .
C2 C3 1.393(4) .
C3 C4 1.371(4) .
C4 C5 1.390(4) .
C4 C7 1.538(4) .
C5 C6 1.383(4) .
C7 C14 1.519(4) .
C7 C8 1.535(4) .
C8 C9 1.378(4) .
C8 C13 1.388(4) .
C9 C10 1.394(4) .
C10 C11 1.371(4) .
C11 O2 1.378(4) .
C11 C12 1.391(4) .
C12 C13 1.390(4) .
C14 C15 1.384(4) .
C14 C16 1.390(4) .
C15 C16 1.388(4) 2_565
C16 C15 1.388(4) 2_565
C17 C22 1.378(4) .
C17 O3 1.378(4) .
C17 C18 1.387(4) .
C18 C19 1.387(4) .
C19 C20 1.395(4) .
C20 C21 1.390(4) .
C20 C23 1.525(4) .
C21 C22 1.389(4) .
C23 C30 1.523(4) .
C23 C24 1.530(4) .
C24 C25 1.374(4) .
C24 C29 1.396(4) .
C25 C26 1.405(4) .
C26 C27 1.374(4) .
C27 C28 1.367(4) .
C27 O4 1.384(4) .
C28 C29 1.396(4) .
C30 C32 1.386(4) .
C30 C31 1.398(4) .
C31 C32 1.374(4) 2
C32 C31 1.374(4) 2
