#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005385
loop_
_publ_author_name
'Barnes, J. C.'
'Horspool, W. M.'
'Hynd, G.'
'Armesto, D.'
'Ramos, A.'
_publ_section_title
;
 Bis[5,5-bis(4-methoxyphenyl)-3,3-dimethyl-2-tetrahydrofuranyl] Ether
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2296
_journal_page_last               2298
_journal_paper_doi               10.1107/S0108270196004088
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C40 H46 O7'
_chemical_formula_weight         638.77
_chemical_melting_point          437.6(5)
_chemical_name_systematic
;
 Bis[5,5-di(4'-methoxyphenyl)-3,3-dimethyl-2-tetrahydrofuranyl] ether.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.104(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2841(11)
_cell_length_b                   8.3869(13)
_cell_length_c                   28.3216(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3549.7(6)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Enraf-Nonius, 1990)'
_computing_data_reduction        MADNES
_computing_molecular_graphics
'PLATON92 (Spek, 1992a), PLUTON92 (Spek, 1992b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 FAST system'
_diffrn_measurement_method       'Area detector scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11437
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        'none detected'
_diffrn_standards_interval_count 'Standard reflections: see text'
_diffrn_standards_number
;
See exptl special details.
;
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.822
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_obs          0.0449
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1066
_refine_ls_wR_factor_obs         0.0967
_reflns_number_observed          3159
_reflns_number_total             5376
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1146.cif
_cod_data_source_block           hynd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '164-165\%C' was changed to
'437.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0380P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2005385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
C1 1 0.9658(2) 0.8151(3) 0.21391(9) 0.0291(6) Uani d . C
H1 1 0.9048(2) 0.8491(3) 0.21744(9) 0.022(6) Uiso calc R H
C2 1 1.0374(2) 0.9023(3) 0.24987(9) 0.0287(6) Uani d . C
C3 1 1.1166(2) 0.7921(2) 0.24889(9) 0.0280(6) Uani d . C
H3A 1 1.1606(2) 0.7965(2) 0.27998(9) 0.026(4) Uiso calc R H
H3B 1 1.1469(2) 0.8228(2) 0.22258(9) 0.026(4) Uiso calc R H
C4 1 1.0756(2) 0.6231(2) 0.24006(8) 0.0251(6) Uani d . C
O5 1 0.97959(10) 0.6514(2) 0.22509(6) 0.0278(4) Uani d . O
C6 1 1.0527(2) 1.0723(3) 0.23548(10) 0.0398(7) Uani d . C
H6A 1 1.0753(9) 1.0720(3) 0.2055(3) 0.040(3) Uiso calc R H
H6B 1 1.0966(7) 1.1235(6) 0.2612(2) 0.040(3) Uiso calc R H
H6C 1 0.9961(2) 1.1313(5) 0.2304(5) 0.040(3) Uiso calc R H
C7 1 1.0120(2) 0.8997(3) 0.29962(9) 0.0383(7) Uani d . C
H7A 1 0.9583(5) 0.9647(13) 0.2985(2) 0.040(3) Uiso calc R H
H7B 1 1.0615(4) 0.9431(14) 0.32394(12) 0.040(3) Uiso calc R H
H7C 1 1.0001(9) 0.7897(3) 0.3081(2) 0.040(3) Uiso calc R H
C8 1 1.0907(2) 0.5195(2) 0.28544(9) 0.0266(6) Uani d . C
C9 1 1.0212(2) 0.4450(2) 0.30093(9) 0.0321(6) Uani d . C
H9 1 0.9617(2) 0.4605(2) 0.28337(9) 0.027(7) Uiso calc R H
C10 1 1.0364(2) 0.3472(3) 0.34192(10) 0.0381(7) Uani d . C
H10 1 0.9877(2) 0.2966(3) 0.35184(10) 0.036(7) Uiso calc R H
C11 1 1.1220(2) 0.3251(3) 0.36762(10) 0.0379(7) Uani d . C
C12 1 1.1927(2) 0.3993(3) 0.35295(10) 0.0447(7) Uani d . C
H12 1 1.2521(2) 0.3848(3) 0.37087(10) 0.052(8) Uiso calc R H
C13 1 1.1769(2) 0.4944(3) 0.31226(9) 0.0350(7) Uani d . C
H13 1 1.2260(2) 0.5439(3) 0.30233(9) 0.037(7) Uiso calc R H
O14 1 1.14479(15) 0.2321(2) 0.40857(7) 0.0593(6) Uani d . O
C15 1 1.0736(2) 0.1551(3) 0.42497(11) 0.0668(11) Uani d . C
H15A 1 1.0973(3) 0.1004(17) 0.4556(3) 0.082(6) Uiso calc R H
H15B 1 1.0450(8) 0.0772(16) 0.4008(3) 0.082(6) Uiso calc R H
H15C 1 1.0294(6) 0.2347(4) 0.4298(6) 0.082(6) Uiso calc R H
C16 1 1.1064(2) 0.5327(2) 0.19951(9) 0.0257(6) Uani d . C
C17 1 1.1872(2) 0.5587(3) 0.18668(9) 0.0309(6) Uani d . C
H17 1 1.2271(2) 0.6351(3) 0.20418(9) 0.048(8) Uiso calc R H
C18 1 1.2122(2) 0.4769(3) 0.14900(9) 0.0349(7) Uani d . C
H18 1 1.2682(2) 0.4982(3) 0.14078(9) 0.042(8) Uiso calc R H
C19 1 1.1554(2) 0.3648(3) 0.12364(9) 0.0338(7) Uani d . C
C20 1 1.0741(2) 0.3335(3) 0.13656(9) 0.0340(7) Uani d . C
H20 1 1.0350(2) 0.2550(3) 0.11958(9) 0.048(8) Uiso calc R H
C21 1 1.0504(2) 0.4159(3) 0.17368(9) 0.0290(6) Uani d . C
H21 1 0.9947(2) 0.3933(3) 0.18214(9) 0.030(7) Uiso calc R H
O22 1 1.17201(13) 0.2783(2) 0.08525(7) 0.0498(5) Uani d . O
C23 1 1.2537(2) 0.3098(4) 0.07091(12) 0.0690(10) Uani d . C
H23A 1 1.2567(6) 0.2463(16) 0.0422(4) 0.087(6) Uiso calc R H
H23B 1 1.3039(2) 0.2815(19) 0.0972(3) 0.087(6) Uiso calc R H
H23C 1 1.2571(6) 0.4233(6) 0.0633(6) 0.087(6) Uiso calc R H
O24 1 0.97876(11) 0.8500(2) 0.16651(6) 0.0317(4) Uani d . O
C31 1 0.9277(2) 0.7562(3) 0.12933(9) 0.0309(6) Uani d . C
H31 1 0.9404(2) 0.6406(3) 0.13614(9) 0.030(7) Uiso calc R H
C32 1 0.9510(2) 0.8017(3) 0.08102(9) 0.0337(6) Uani d . C
C33 1 0.8913(2) 0.9490(3) 0.06825(9) 0.0332(7) Uani d . C
H33A 1 0.8725(2) 0.9608(3) 0.03279(9) 0.039(5) Uiso calc R H
H33B 1 0.9236(2) 1.0467(3) 0.08161(9) 0.039(5) Uiso calc R H
C34 1 0.8092(2) 0.9209(3) 0.09106(9) 0.0284(6) Uani d . C
O35 1 0.83503(11) 0.7860(2) 0.12377(6) 0.0318(4) Uani d . O
C36 1 1.0500(2) 0.8381(3) 0.08446(10) 0.0469(8) Uani d . C
H36A 1 1.0598(2) 0.8678(16) 0.05251(14) 0.056(3) Uiso calc R H
H36B 1 1.0856(2) 0.7433(6) 0.0960(5) 0.056(3) Uiso calc R H
H36C 1 1.0681(3) 0.9264(12) 0.1071(4) 0.056(3) Uiso calc R H
C37 1 0.9223(2) 0.6645(3) 0.04481(10) 0.0455(8) Uani d . C
H37A 1 0.9613(7) 0.5722(7) 0.0544(3) 0.056(3) Uiso calc R H
H37B 1 0.9271(10) 0.6993(7) 0.01242(13) 0.056(3) Uiso calc R H
H37C 1 0.8602(4) 0.6349(12) 0.0446(4) 0.056(3) Uiso calc R H
C38 1 0.7251(2) 0.8709(3) 0.05465(9) 0.0283(6) Uani d . C
C39 1 0.6860(2) 0.7209(3) 0.05677(9) 0.0337(7) Uani d . C
H39 1 0.7122(2) 0.6487(3) 0.08158(9) 0.044(8) Uiso calc R H
C40 1 0.6110(2) 0.6755(3) 0.02406(9) 0.0348(7) Uani d . C
H40 1 0.5860(2) 0.5729(3) 0.02644(9) 0.047(8) Uiso calc R H
C41 1 0.5715(2) 0.7781(3) -0.01245(9) 0.0315(6) Uani d . C
C42 1 0.6080(2) 0.9273(3) -0.01514(9) 0.0338(7) Uani d . C
H42 1 0.5810(2) 0.9996(3) -0.03972(9) 0.045(8) Uiso calc R H
C43 1 0.6843(2) 0.9716(3) 0.01813(9) 0.0322(7) Uani d . C
H43 1 0.7091(2) 1.0743(3) 0.01567(9) 0.024(6) Uiso calc R H
O44 1 0.49594(12) 0.7214(2) -0.04301(6) 0.0441(5) Uani d . O
C45 1 0.4594(2) 0.8158(3) -0.08425(10) 0.0505(8) Uani d . C
H45A 1 0.4075(7) 0.7611(10) -0.1037(3) 0.075(6) Uiso calc R H
H45B 1 0.5049(4) 0.8317(17) -0.1036(3) 0.075(6) Uiso calc R H
H45C 1 0.4408(10) 0.9194(8) -0.07376(10) 0.075(6) Uiso calc R H
C46 1 0.7871(2) 1.0605(3) 0.12145(9) 0.0270(6) Uani d . C
C47 1 0.8071(2) 1.2178(3) 0.11305(9) 0.0337(7) Uani d . C
H47 1 0.8366(2) 1.2417(3) 0.08756(9) 0.020(6) Uiso calc R H
C48 1 0.7847(2) 1.3420(3) 0.14122(9) 0.0325(6) Uani d . C
H48 1 0.7998(2) 1.4488(3) 0.13510(9) 0.032(7) Uiso calc R H
C49 1 0.7409(2) 1.3095(3) 0.17776(9) 0.0307(6) Uani d . C
C50 1 0.7178(2) 1.1530(3) 0.18583(9) 0.0339(7) Uani d . C
H50 1 0.6864(2) 1.1297(3) 0.21058(9) 0.038(7) Uiso calc R H
C51 1 0.7407(2) 1.0319(3) 0.15792(9) 0.0330(7) Uani d . C
H51 1 0.7243(2) 0.9256(3) 0.16374(9) 0.027(7) Uiso calc R H
O52 1 0.71592(12) 1.4218(2) 0.20798(6) 0.0393(5) Uani d . O
C53 1 0.7177(2) 1.5846(3) 0.19314(10) 0.0465(8) Uani d . C
H53A 1 0.7794(2) 1.6156(6) 0.1928(5) 0.052(5) Uiso calc R H
H53B 1 0.6945(10) 1.6529(3) 0.2158(3) 0.052(5) Uiso calc R H
H53C 1 0.6804(8) 1.5970(5) 0.1607(2) 0.052(5) Uiso calc R H
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_publ_flag
O5 C1 O24 111.4(2) yes
O5 C1 C2 105.4(2) yes
O24 C1 C2 108.1(2) yes
C6 C2 C1 113.8(2) ?
C6 C2 C3 113.3(2) ?
C1 C2 C3 99.1(2) yes
C6 C2 C7 110.1(2) ?
C1 C2 C7 108.9(2) ?
C3 C2 C7 111.2(2) ?
C2 C3 C4 105.1(2) yes
O5 C4 C8 107.6(2) ?
O5 C4 C16 108.1(2) ?
C8 C4 C16 109.5(2) ?
O5 C4 C3 104.3(2) yes
C8 C4 C3 113.6(2) ?
C16 C4 C3 113.4(2) ?
C1 O5 C4 108.4(2) yes
C9 C8 C13 117.5(2) ?
C9 C8 C4 122.3(2) ?
C13 C8 C4 120.2(2) ?
C8 C9 C10 121.6(3) ?
C11 C10 C9 119.6(2) ?
C10 C11 O14 124.6(2) ?
C10 C11 C12 119.9(2) ?
O14 C11 C12 115.5(3) ?
C13 C12 C11 119.9(3) ?
C12 C13 C8 121.5(3) ?
C11 O14 C15 117.0(2) ?
C17 C16 C21 117.1(2) ?
C17 C16 C4 123.6(2) ?
C21 C16 C4 119.2(2) ?
C16 C17 C18 122.1(2) ?
C19 C18 C17 119.6(3) ?
O22 C19 C18 125.0(2) ?
O22 C19 C20 115.6(2) ?
C18 C19 C20 119.4(2) ?
C21 C20 C19 120.1(2) ?
C20 C21 C16 121.5(2) ?
C19 O22 C23 116.6(2) ?
C31 O24 C1 115.1(2) yes
O24 C31 O35 111.6(2) yes
O24 C31 C32 109.4(2) yes
O35 C31 C32 105.8(2) yes
C36 C32 C31 113.9(2) ?
C36 C32 C33 112.8(2) ?
C31 C32 C33 99.9(2) yes
C36 C32 C37 109.4(2) ?
C31 C32 C37 108.7(2) ?
C33 C32 C37 111.8(2) ?
C32 C33 C34 105.9(2) yes
O35 C34 C38 107.0(2) ?
O35 C34 C46 107.3(2) ?
C38 C34 C46 109.6(2) ?
O35 C34 C33 104.3(2) yes
C38 C34 C33 113.7(2) ?
C46 C34 C33 114.3(2) ?
C31 O35 C34 109.8(2) yes
C43 C38 C39 116.9(2) ?
C43 C38 C34 121.5(2) ?
C39 C38 C34 121.6(2) ?
C40 C39 C38 121.7(2) ?
C39 C40 C41 120.4(2) ?
O44 C41 C42 125.1(2) ?
O44 C41 C40 115.7(2) ?
C42 C41 C40 119.2(2) ?
C41 C42 C43 119.8(2) ?
C38 C43 C42 121.9(2) ?
C41 O44 C45 117.2(2) ?
C47 C46 C51 117.2(2) ?
C47 C46 C34 123.3(2) ?
C51 C46 C34 119.5(2) ?
C46 C47 C48 121.5(2) ?
C49 C48 C47 119.9(2) ?
C48 C49 O52 125.0(2) ?
C48 C49 C50 119.5(2) ?
O52 C49 C50 115.5(2) ?
C51 C50 C49 119.9(2) ?
C50 C51 C46 122.0(2) ?
C49 O52 C53 116.4(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O5 1.415(3) yes
C1 O24 1.428(3) yes
C1 C2 1.517(3) yes
C2 C6 1.514(3) ?
C2 C3 1.529(3) yes
C2 C7 1.538(3) ?
C3 C4 1.549(3) yes
C4 O5 1.459(3) yes
C4 C8 1.529(3) ?
C4 C16 1.530(3) ?
C8 C9 1.380(3) ?
C8 C13 1.392(3) ?
C9 C10 1.400(3) ?
C10 C11 1.369(4) ?
C11 O14 1.380(3) ?
C11 C12 1.385(4) ?
C12 C13 1.381(3) ?
O14 C15 1.425(3) ?
C16 C17 1.376(3) ?
C16 C21 1.402(3) ?
C17 C18 1.388(3) ?
C18 C19 1.375(3) ?
C19 O22 1.375(3) ?
C19 C20 1.392(3) ?
C20 C21 1.368(3) ?
O22 C23 1.417(3) ?
O24 C31 1.411(3) yes
C31 O35 1.415(3) yes
C31 C32 1.532(3) yes
C32 C36 1.526(3) ?
C32 C33 1.534(3) yes
C32 C37 1.543(3) ?
C33 C34 1.545(3) yes
C34 O35 1.463(3) yes
C34 C38 1.528(3) ?
C34 C46 1.532(3) ?
C38 C43 1.379(3) ?
C38 C39 1.399(3) ?
C39 C40 1.368(3) ?
C40 C41 1.383(3) ?
C41 O44 1.375(3) ?
C41 C42 1.379(3) ?
C42 C43 1.387(3) ?
O44 C45 1.424(3) ?
C46 C47 1.386(3) ?
C46 C51 1.391(3) ?
C47 C48 1.398(3) ?
C48 C49 1.373(3) ?
C49 O52 1.379(3) ?
C49 C50 1.390(3) ?
C50 C51 1.376(3) ?
O52 C53 1.431(3) ?
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
C1 C2 C3 C4 -32.8(2)
C2 C3 C4 O5 13.5(2)
C3 C4 O5 C1 13.6(2)
C4 O5 C1 C2 -36.0(2)
O5 C1 C2 C3 42.1(2)
C31 C32 C33 C34 -30.1(2)
C32 C33 C34 O35 12.9(2)
C33 C34 O35 C31 11.8(2)
C34 O35 C31 C32 -32.1(2)
O35 C31 C32 C33 37.9(2)
C12 C11 O14 C15 179.4(2)
C42 C41 O44 C45 8.7(3)
O5 C1 O24 C31 54.0(3)
O35 C31 O24 C1 65.5(2)
C18 C19 O22 C23 -0.7(4)
C48 C49 O52 C53 14.9(4)
