#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:35:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180086 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053258.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_7053258
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, 4(C3 H8 O)'
_chemical_formula_sum            'C44 H58 O8'
_chemical_formula_weight         714.90
_chemical_name_common
'1,4-di(bis(4'-hydroxyphenyl)methyl)benzene isopropanol solvate'
_chemical_name_systematic
;
1,4-di[bis(4'-hydroxyphenyl)methyl]benzene isopropanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.061(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.506(3)
_cell_length_b                   5.8797(4)
_cell_length_c                   22.036(2)
_cell_measurement_reflns_used    6511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.59
_cell_volume                     3932.5(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19346
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0759
_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)+(0.1423P)²+1.4388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                2668
_reflns_number_total             3880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00234k.txt
_cod_data_source_block           an577_1-isoPrOH
_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_sg_symbol_H-M      'C2/c '
_cod_database_code               7053258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.14075(8) 0.3030(4) 0.39891(13) 0.0488(6) Uani 1 1 d .
C2 C 0.13702(9) 0.4673(4) 0.44041(14) 0.0539(7) Uani 1 1 d .
H2 H 0.1506 0.6114 0.4438 0.065 Uiso 1 1 calc R
C3 C 0.11332(8) 0.4217(4) 0.47721(13) 0.0501(6) Uani 1 1 d .
H3 H 0.1103 0.5375 0.5051 0.060 Uiso 1 1 calc R
C4 C 0.09362(7) 0.2109(4) 0.47468(12) 0.0407(5) Uani 1 1 d .
C5 C 0.09817(8) 0.0498(4) 0.43261(13) 0.0486(6) Uani 1 1 d .
H5 H 0.0850 -0.0955 0.4295 0.058 Uiso 1 1 calc R
C6 C 0.12143(9) 0.0943(4) 0.39465(14) 0.0540(7) Uani 1 1 d .
H6 H 0.1240 -0.0194 0.3658 0.065 Uiso 1 1 calc R
C7 C 0.06793(7) 0.1574(4) 0.51594(12) 0.0404(6) Uani 1 1 d .
H7 H 0.0512 0.0142 0.4968 0.048 Uiso 1 1 calc R
C8 C 0.09794(7) 0.1058(4) 0.58840(12) 0.0412(6) Uani 1 1 d .
C9 C 0.09426(10) -0.0978(4) 0.61693(14) 0.0559(7) Uani 1 1 d .
H9 H 0.0735 -0.2076 0.5901 0.067 Uiso 1 1 calc R
C10 C 0.12005(11) -0.1448(4) 0.68318(15) 0.0628(8) Uani 1 1 d .
H10 H 0.1166 -0.2854 0.7017 0.075 Uiso 1 1 calc R
C11 C 0.15101(9) 0.0113(4) 0.72322(13) 0.0485(6) Uani 1 1 d .
C12 C 0.15524(9) 0.2140(5) 0.69517(14) 0.0590(7) Uani 1 1 d .
H12 H 0.1764 0.3230 0.7217 0.071 Uiso 1 1 calc R
C13 C 0.12886(9) 0.2589(4) 0.62862(14) 0.0582(7) Uani 1 1 d .
H13 H 0.1321 0.3997 0.6101 0.070 Uiso 1 1 calc R
C14 C 0.03337(7) 0.3387(3) 0.50846(11) 0.0365(5) Uani 1 1 d .
C15 C 0.01321(9) 0.4647(5) 0.45038(14) 0.0593(7) Uani 1 1 d .
H15 H 0.0220 0.4426 0.4151 0.071 Uiso 1 1 calc R
C16 C 0.01949(9) 0.3774(5) 0.55780(14) 0.0536(7) Uani 1 1 d .
H16 H 0.0325 0.2942 0.5985 0.064 Uiso 1 1 calc R
C17 C 0.26079(10) 0.6038(6) 0.3787(2) 0.0836(10) Uani 1 1 d .
H17 H 0.2554 0.4902 0.3423 0.100 Uiso 1 1 calc R
C18 C 0.28825(12) 0.7814(7) 0.3706(3) 0.1110(15) Uani 1 1 d .
H18A H 0.2906 0.9076 0.4010 0.167 Uiso 1 1 calc R
H18B H 0.2750 0.8362 0.3242 0.167 Uiso 1 1 calc R
H18C H 0.3177 0.7203 0.3811 0.167 Uiso 1 1 calc R
C19 C 0.27862(14) 0.4803(10) 0.4412(3) 0.1323(19) Uani 1 1 d .
H19A H 0.2852 0.5867 0.4784 0.198 Uiso 1 1 calc R
H19B H 0.3057 0.4023 0.4462 0.198 Uiso 1 1 calc R
H19C H 0.2570 0.3680 0.4413 0.198 Uiso 1 1 calc R
H1 H 0.1653(10) 0.238(6) 0.3380(16) 0.074(9) Uiso 1 1 d .
H2A H 0.1946(8) 0.081(5) 0.8163(13) 0.046(7) Uiso 1 1 d .
H3A H 0.2000(10) 0.595(5) 0.3689(14) 0.059(8) Uiso 1 1 d .
O1 O 0.16315(7) 0.3603(3) 0.36153(10) 0.0621(6) Uani 1 1 d .
O2 O 0.17685(7) -0.0407(3) 0.78910(10) 0.0593(5) Uani 1 1 d .
O3 O 0.21824(6) 0.7051(4) 0.36603(10) 0.0609(6) 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_3
O1 C1 C2 117.1(2) .
O1 C1 C6 122.7(2) .
C2 C1 C6 120.1(2) .
C1 C2 C3 119.5(2) .
C2 C3 C4 122.0(2) .
C5 C4 C3 116.9(2) .
C5 C4 C7 120.7(2) .
C3 C4 C7 122.4(2) .
C4 C5 C6 121.7(2) .
C1 C6 C5 119.7(2) .
C8 C7 C4 112.28(17) .
C8 C7 C14 112.79(18) .
C4 C7 C14 112.59(18) .
C13 C8 C9 117.5(2) .
C13 C8 C7 122.1(2) .
C9 C8 C7 120.4(2) .
C10 C9 C8 121.4(2) .
C9 C10 C11 120.5(2) .
O2 C11 C12 121.9(2) .
O2 C11 C10 119.5(2) .
C12 C11 C10 118.6(3) .
C11 C12 C13 120.1(2) .
C8 C13 C12 121.9(2) .
C16 C14 C15 116.7(2) .
C16 C14 C7 121.7(2) .
C15 C14 C7 121.6(2) .
C14 C15 C16 121.9(2) 5_566
C14 C16 C15 121.5(2) 5_566
C19 C17 C18 116.8(4) .
C19 C17 O3 111.3(3) .
C18 C17 O3 107.6(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.371(3) .
C1 C2 1.372(3) .
C1 C6 1.372(4) .
C2 C3 1.380(3) .
C3 C4 1.395(3) .
C4 C5 1.378(3) .
C4 C7 1.526(3) .
C5 C6 1.388(3) .
C7 C8 1.514(3) .
C7 C14 1.531(3) .
C8 C13 1.375(3) .
C8 C9 1.382(3) .
C9 C10 1.373(4) .
C10 C11 1.387(4) .
C11 O2 1.373(3) .
C11 C12 1.377(3) .
C12 C13 1.380(4) .
C14 C16 1.371(3) .
C14 C15 1.382(4) .
C15 C16 1.388(3) 5_566
C16 C15 1.388(3) 5_566
C17 C19 1.443(6) .
C17 C18 1.452(5) .
C17 O3 1.459(4) .
