#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/36/7013603.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_7013603
loop_
_publ_author_name
'Luke E. Turner'
'Matthew G. Thorn'
'R. D. Swartz II'
'Robert W. Chesnut'
'Phillip E. Fanwick'
'Ian P. Rothwell'
_publ_section_title
;
 Synthesis, stereochemistry, bonding and fluxionality of
 2-(inden-3-yl)phenols and their cyclopentadienyl titanium derivatives
;
_journal_issue                   24
_journal_name_full               'Dalton Trans.'
_journal_page_first              4580
_journal_page_last               4589
_journal_paper_doi               10.1039/b310415j
_journal_year                    2003
_chemical_formula_sum            'C26 H34 O'
_chemical_formula_weight         362.56
_chemical_name_systematic        ' ?'
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             26-09-03
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record
;
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.707(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.2752(17)
_cell_length_b                   6.1782(3)
_cell_length_c                   18.8466(10)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    150
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     4433.5(4)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLATON (Spek, 1997)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       ω
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9394
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         22.42
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.09
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0460P)²+2.5615P] where P=(Fo²+2Fc²)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.000
_reflns_number_gt                2479
_reflns_number_total             2830
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            b310415j.txt
_cod_data_source_block           LTTM1P
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4433.5(7)
_cod_original_formula_sum        'C26 H34 O1'
_cod_database_code               7013603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
O(11) O 0.15510(8) 0.0006(5) 0.17476(17) 0.0460(8) Uani 0.50 1 d P . .
O(12) O 0.12449(8) 0.2963(5) -0.06924(16) 0.0398(7) Uani 0.50 1 d P . .
C(1) C 0.17723(6) 0.1166(4) 0.05948(11) 0.0369(6) Uani 1 1 d . . .
C(2) C 0.18789(6) -0.0428(4) 0.02431(12) 0.0403(6) Uani 1 1 d . . .
C(3) C 0.22670(6) -0.0280(4) 0.04430(13) 0.0431(6) Uani 1 1 d . . .
C(4) C 0.23757(6) 0.1663(4) 0.09530(12) 0.0384(6) Uani 1 1 d . . .
C(5) C 0.27061(6) 0.2600(4) 0.12965(13) 0.0449(6) Uani 1 1 d . . .
C(6) C 0.27296(7) 0.4452(4) 0.17386(13) 0.0494(7) Uani 1 1 d . . .
C(7) C 0.24412(6) 0.5269(4) 0.18487(13) 0.0467(6) Uani 1 1 d . . .
C(8) C 0.21100(6) 0.4344(4) 0.15171(12) 0.0411(6) Uani 1 1 d . . .
C(9) C 0.20803(6) 0.2513(3) 0.10522(11) 0.0355(5) Uani 1 1 d . . .
C(11) C 0.14075(6) 0.1515(4) 0.05379(12) 0.0392(6) Uani 1 1 d . . .
C(12) C 0.13112(6) 0.0852(4) 0.11380(12) 0.0414(6) Uani 1 1 d . . .
C(13) C 0.09754(6) 0.1210(4) 0.11216(12) 0.0429(6) Uani 1 1 d . . .
C(14) C 0.07410(6) 0.2299(4) 0.04851(13) 0.0438(6) Uani 1 1 d . . .
C(15) C 0.08208(6) 0.2988(4) -0.01353(12) 0.0420(6) Uani 1 1 d . A .
C(16) C 0.11581(6) 0.2537(4) -0.00982(12) 0.0405(6) Uani 1 1 d . . .
C(21) C 0.16561(8) -0.2152(4) -0.02660(15) 0.0588(7) Uani 1 1 d . . .
C(51) C 0.30205(7) 0.1642(5) 0.11969(15) 0.0609(8) Uani 1 1 d . . .
C(81) C 0.18080(7) 0.5270(4) 0.16760(14) 0.0539(7) Uani 1 1 d . . .
C(131) C 0.08726(6) 0.0390(4) 0.17779(14) 0.0510(7) Uani 1 1 d . . .
C(132) C 0.05015(7) 0.1063(5) 0.16671(16) 0.0701(9) Uani 1 1 d . . .
C(133) C 0.11198(8) 0.1369(6) 0.25482(14) 0.0688(9) Uani 1 1 d . . .
C(134) C 0.08988(9) -0.2075(5) 0.18084(18) 0.0743(9) Uani 1 1 d . . .
C(151) C 0.05458(6) 0.4174(4) -0.08181(13) 0.0526(7) Uani 1 1 d D . .
C(152) C 0.04777(18) 0.6579(10) -0.0509(4) 0.068(2) Uani 0.449(5) 1 d PD A 1
C(153) C 0.02026(17) 0.3139(15) -0.1118(4) 0.073(2) Uani 0.449(5) 1 d PD A 1
C(154) C 0.06707(18) 0.4840(14) -0.1456(4) 0.072(2) Uani 0.449(5) 1 d PD A 1
C(155) C 0.02009(14) 0.4369(12) -0.0723(4) 0.0661(18) Uani 0.551(5) 1 d PD A 2
C(156) C 0.04587(13) 0.2571(9) -0.1549(2) 0.0652(18) Uani 0.551(5) 1 d PD A 2
C(157) C 0.06820(14) 0.6214(9) -0.0947(3) 0.0680(19) Uani 0.551(5) 1 d PD A 2
H(6) H 0.2945 0.5152 0.1964 0.059 Uiso 1 1 calc R . .
H(7) H 0.2470 0.6487 0.2157 0.056 Uiso 1 1 calc R . .
H(11) H 0.1727 -0.0248 0.1662 0.069 Uiso 0.50 1 calc PR . .
H(12) H 0.1447 0.2568 -0.0594 0.060 Uiso 0.50 1 calc PR . .
H(14) H 0.0517 0.2586 0.0471 0.053 Uiso 1 1 calc R . .
H(3A) H 0.2386 -0.1570 0.0711 0.052 Uiso 1 1 calc R . .
H(3B) H 0.2317 -0.0086 -0.0015 0.052 Uiso 1 1 calc R . .
H(13A) H 0.0486 0.2613 0.1660 0.105 Uiso 1 1 calc R . .
H(13B) H 0.0446 0.0506 0.2083 0.105 Uiso 1 1 calc R . .
H(13C) H 0.0338 0.0493 0.1189 0.105 Uiso 1 1 calc R . .
H(13D) H 0.1357 0.0930 0.2652 0.103 Uiso 1 1 calc R . .
H(13E) H 0.1052 0.0869 0.2954 0.103 Uiso 1 1 calc R . .
H(13F) H 0.1104 0.2920 0.2519 0.103 Uiso 1 1 calc R . .
H(13G) H 0.0745 -0.2668 0.1324 0.111 Uiso 1 1 calc R . .
H(13H) H 0.0832 -0.2607 0.2210 0.111 Uiso 1 1 calc R . .
H(13I) H 0.1136 -0.2502 0.1910 0.111 Uiso 1 1 calc R . .
H(15A) H 0.0311 0.7373 -0.0929 0.102 Uiso 0.449(5) 1 calc PR A 1
H(15B) H 0.0695 0.7364 -0.0306 0.102 Uiso 0.449(5) 1 calc PR A 1
H(15C) H 0.0388 0.6390 -0.0113 0.102 Uiso 0.449(5) 1 calc PR A 1
H(15D) H 0.0041 0.4016 -0.1521 0.110 Uiso 0.449(5) 1 calc PR A 1
H(15E) H 0.0118 0.2981 -0.0712 0.110 Uiso 0.449(5) 1 calc PR A 1
H(15F) H 0.0222 0.1739 -0.1320 0.110 Uiso 0.449(5) 1 calc PR A 1
H(15G) H 0.0724 0.3568 -0.1683 0.107 Uiso 0.449(5) 1 calc PR A 1
H(15H) H 0.0877 0.5722 -0.1241 0.107 Uiso 0.449(5) 1 calc PR A 1
H(15I) H 0.0489 0.5647 -0.1843 0.107 Uiso 0.449(5) 1 calc PR A 1
H(15J) H 0.0033 0.5086 -0.1164 0.099 Uiso 0.551(5) 1 calc PR A 2
H(15K) H 0.0234 0.5194 -0.0269 0.099 Uiso 0.551(5) 1 calc PR A 2
H(15L) H 0.0116 0.2951 -0.0676 0.099 Uiso 0.551(5) 1 calc PR A 2
H(15M) H 0.0367 0.1231 -0.1447 0.098 Uiso 0.551(5) 1 calc PR A 2
H(15N) H 0.0670 0.2294 -0.1634 0.098 Uiso 0.551(5) 1 calc PR A 2
H(15O) H 0.0288 0.3237 -0.1998 0.098 Uiso 0.551(5) 1 calc PR A 2
H(15P) H 0.0508 0.6931 -0.1378 0.102 Uiso 0.551(5) 1 calc PR A 2
H(15Q) H 0.0889 0.5968 -0.1053 0.102 Uiso 0.551(5) 1 calc PR A 2
H(15R) H 0.0741 0.7103 -0.0497 0.102 Uiso 0.551(5) 1 calc PR A 2
H(21A) H 0.1418 -0.1981 -0.0310 0.088 Uiso 1 1 calc R . .
H(21B) H 0.1742 -0.3546 -0.0050 0.088 Uiso 1 1 calc R . .
H(21C) H 0.1665 -0.2041 -0.0766 0.088 Uiso 1 1 calc R . .
H(51A) H 0.3222 0.2546 0.1448 0.091 Uiso 1 1 calc R . .
H(51B) H 0.2976 0.1547 0.0659 0.091 Uiso 1 1 calc R . .
H(51C) H 0.3065 0.0221 0.1420 0.091 Uiso 1 1 calc R . .
H(81A) H 0.1886 0.6524 0.1998 0.081 Uiso 1 1 calc R . .
H(81B) H 0.1723 0.4205 0.1932 0.081 Uiso 1 1 calc R . .
H(81C) H 0.1623 0.5671 0.1200 0.081 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C(2) C(1) C(11) 125.7(2) . . ?
C(2) C(1) C(9) 109.0(2) . . ?
C(11) C(1) C(9) 125.33(18) . . ?
C(1) C(2) C(21) 126.9(2) . . ?
C(1) C(2) C(3) 110.5(2) . . ?
C(21) C(2) C(3) 122.6(2) . . ?
C(4) C(3) C(2) 103.68(17) . . ?
C(5) C(4) C(9) 121.9(2) . . ?
C(5) C(4) C(3) 129.1(2) . . ?
C(9) C(4) C(3) 108.99(19) . . ?
C(4) C(5) C(6) 116.6(2) . . ?
C(4) C(5) C(51) 121.2(2) . . ?
C(6) C(5) C(51) 122.2(2) . . ?
C(7) C(6) C(5) 121.6(2) . . ?
C(6) C(7) C(8) 122.6(2) . . ?
C(7) C(8) C(9) 116.4(2) . . ?
C(7) C(8) C(81) 120.1(2) . . ?
C(9) C(8) C(81) 123.4(2) . . ?
C(4) C(9) C(8) 120.8(2) . . ?
C(4) C(9) C(1) 107.81(18) . . ?
C(8) C(9) C(1) 131.4(2) . . ?
C(16) C(11) C(12) 118.8(2) . . ?
C(16) C(11) C(1) 121.33(19) . . ?
C(12) C(11) C(1) 119.80(19) . . ?
O(11) C(12) C(13) 119.7(2) . . ?
O(11) C(12) C(11) 118.4(2) . . ?
C(13) C(12) C(11) 121.8(2) . . ?
C(14) C(13) C(12) 116.9(2) . . ?
C(14) C(13) C(131) 122.5(2) . . ?
C(12) C(13) C(131) 120.7(2) . . ?
C(13) C(14) C(15) 124.0(2) . . ?
C(16) C(15) C(14) 116.7(2) . . ?
C(16) C(15) C(151) 122.57(19) . . ?
C(14) C(15) C(151) 120.7(2) . . ?
O(12) C(16) C(11) 117.7(2) . . ?
O(12) C(16) C(15) 120.5(2) . . ?
C(11) C(16) C(15) 121.7(2) . . ?
C(132) C(131) C(134) 109.3(2) . . ?
C(132) C(131) C(133) 106.7(2) . . ?
C(134) C(131) C(133) 110.2(2) . . ?
C(132) C(131) C(13) 112.0(2) . . ?
C(134) C(131) C(13) 108.7(2) . . ?
C(133) C(131) C(13) 109.9(2) . . ?
C(157) C(151) C(153) 134.8(4) . . ?
C(157) C(151) C(155) 113.5(4) . . ?
C(153) C(151) C(155) 42.1(4) . . ?
C(157) C(151) C(15) 110.5(3) . . ?
C(153) C(151) C(15) 114.2(3) . . ?
C(155) C(151) C(15) 111.4(3) . . ?
C(157) C(151) C(154) 50.3(4) . . ?
C(153) C(151) C(154) 112.6(5) . . ?
C(155) C(151) C(154) 133.6(4) . . ?
C(15) C(151) C(154) 114.9(3) . . ?
C(157) C(151) C(156) 111.4(4) . . ?
C(153) C(151) C(156) 62.4(5) . . ?
C(155) C(151) C(156) 103.9(4) . . ?
C(15) C(151) C(156) 105.7(2) . . ?
C(154) C(151) C(156) 62.0(4) . . ?
C(157) C(151) C(152) 53.5(4) . . ?
C(153) C(151) C(152) 105.0(5) . . ?
C(155) C(151) C(152) 65.8(4) . . ?
C(15) C(151) C(152) 107.7(3) . . ?
C(154) C(151) C(152) 100.9(4) . . ?
C(156) C(151) C(152) 146.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(11) C(12) 1.302(4) . ?
O(12) C(16) 1.327(3) . ?
C(1) C(2) 1.352(3) . ?
C(1) C(11) 1.483(3) . ?
C(1) C(9) 1.485(3) . ?
C(2) C(21) 1.490(3) . ?
C(2) C(3) 1.500(3) . ?
C(3) C(4) 1.495(3) . ?
C(4) C(5) 1.390(3) . ?
C(4) C(9) 1.404(3) . ?
C(5) C(6) 1.397(3) . ?
C(5) C(51) 1.502(3) . ?
C(6) C(7) 1.380(3) . ?
C(7) C(8) 1.388(3) . ?
C(8) C(9) 1.407(3) . ?
C(8) C(81) 1.503(3) . ?
C(11) C(16) 1.394(3) . ?
C(11) C(12) 1.397(3) . ?
C(12) C(13) 1.392(3) . ?
C(13) C(14) 1.390(3) . ?
C(13) C(131) 1.540(3) . ?
C(14) C(15) 1.398(3) . ?
C(15) C(16) 1.395(3) . ?
C(15) C(151) 1.534(3) . ?
C(131) C(132) 1.522(4) . ?
C(131) C(134) 1.526(4) . ?
C(131) C(133) 1.540(4) . ?
C(151) C(157) 1.438(6) . ?
C(151) C(153) 1.455(7) . ?
C(151) C(155) 1.506(5) . ?
C(151) C(154) 1.536(6) . ?
C(151) C(156) 1.620(5) . ?
C(151) C(152) 1.659(7) . ?
