#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013599.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_7013599
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            'C61 H75 Cl2 O2 Ti2'
_chemical_formula_weight         1006.98
_chemical_name_systematic        ' ?'
_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_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                102.861(5)
_cell_angle_beta                 102.520(5)
_cell_angle_gamma                96.692(6)
_cell_formula_units_Z            1
_cell_length_a                   10.2296(8)
_cell_length_b                   10.7280(10)
_cell_length_c                   13.6638(14)
_cell_measurement_reflns_used    12936
_cell_measurement_temperature    203
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     1405.6(2)
_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      203
_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  0.055
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12936
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       cube
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.67E-01
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.074
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1015P)²+1.5334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.192
_refine_ls_wR_factor_ref         0.000
_reflns_number_gt                0
_reflns_number_total             0
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            b310415j.txt
_cod_data_source_block           MT42H
_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        1405.6(5)
_cod_database_code               7013599
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.09861(6) -0.35854(6) -0.49859(5) 0.0364(2) Uani 1 1 d . . .
Cl Cl 0.05900(8) -0.58143(8) -0.59985(7) 0.0421(3) Uani 1 1 d . . .
O(1) O 0.2629(2) -0.3384(2) -0.40762(18) 0.0373(5) Uani 1 1 d . . .
C(1) C 0.1715(4) -0.1733(4) -0.5459(3) 0.0519(9) Uani 1 1 d . . .
C(2) C 0.0722(5) -0.1436(4) -0.4942(4) 0.0562(10) Uani 1 1 d . . .
C(3) C -0.0503(4) -0.2182(5) -0.5540(4) 0.0634(12) Uani 1 1 d . . .
C(4) C -0.0266(5) -0.2972(4) -0.6420(4) 0.0639(13) Uani 1 1 d . . .
C(5) C 0.1129(5) -0.2690(4) -0.6371(3) 0.0545(10) Uani 1 1 d . . .
C(11) C 0.3938(3) -0.2799(3) -0.3594(3) 0.0353(7) Uani 1 1 d . . .
C(12) C 0.4870(3) -0.2662(3) -0.4194(3) 0.0360(7) Uani 1 1 d . . .
C(13) C 0.6198(3) -0.1995(3) -0.3702(3) 0.0382(7) Uani 1 1 d . . .
C(14) C 0.6619(3) -0.1474(3) -0.2644(3) 0.0377(7) Uani 1 1 d . . .
C(15) C 0.5673(3) -0.1675(3) -0.2067(3) 0.0385(7) Uani 1 1 d . . .
C(16) C 0.4348(3) -0.2329(3) -0.2495(3) 0.0371(7) Uani 1 1 d . . .
C(121) C 0.4527(3) -0.3236(3) -0.5328(3) 0.0348(7) Uani 1 1 d . . .
C(122) C 0.3888(3) -0.4455(3) -0.5845(3) 0.0399(7) Uani 1 1 d . . .
C(123) C 0.3820(4) -0.4723(4) -0.6982(3) 0.0441(8) Uani 1 1 d . . .
C(124) C 0.4525(4) -0.3450(4) -0.7071(3) 0.0432(8) Uani 1 1 d . . .
C(125) C 0.4784(4) -0.3080(4) -0.7925(3) 0.0548(10) Uani 1 1 d . . .
C(126) C 0.5437(5) -0.1822(5) -0.7794(3) 0.0611(11) Uani 1 1 d . . .
C(127) C 0.5823(4) -0.0951(4) -0.6832(3) 0.0552(10) Uani 1 1 d . . .
C(128) C 0.5574(4) -0.1317(4) -0.5964(3) 0.0454(8) Uani 1 1 d . . .
C(129) C 0.4930(3) -0.2578(3) -0.6085(3) 0.0377(7) Uani 1 1 d . . .
C(141) C 0.8047(3) -0.0703(4) -0.2083(3) 0.0436(8) Uani 1 1 d . . .
C(142) C 0.8939(3) -0.0591(4) -0.2834(3) 0.0479(9) Uani 1 1 d . . .
C(143) C 0.8743(4) -0.1398(6) -0.1297(4) 0.0705(14) Uani 1 1 d . . .
C(144) C 0.7931(5) 0.0675(5) -0.1535(5) 0.0790(16) Uani 1 1 d . . .
C(161) C 0.3385(3) -0.2542(4) -0.1799(3) 0.0430(8) Uani 1 1 d . . .
C(162) C 0.4128(4) -0.2124(5) -0.0645(3) 0.0581(11) Uani 1 1 d . . .
C(163) C 0.2250(4) -0.1740(4) -0.1969(3) 0.0543(10) Uani 1 1 d . . .
C(164) C 0.2790(4) -0.3992(4) -0.2040(3) 0.0528(10) Uani 1 1 d . . .
C(901) C 0.779(3) 0.623(2) 0.0227(19) 0.173(8) Uiso 0.50 1 d P . .
C(902) C 0.8914(18) 0.5975(16) 0.0288(13) 0.216(6) Uiso 1 1 d . . .
C(903) C 0.9290(17) 0.492(2) -0.0262(18) 0.289(10) Uiso 1 1 d . . .
H(1) H 0.2628 -0.1352 -0.5232 0.067 Uiso 1 1 calc R . .
H(2) H 0.0856 -0.0841 -0.4304 0.073 Uiso 1 1 calc R . .
H(3) H -0.1341 -0.2161 -0.5382 0.082 Uiso 1 1 calc R . .
H(4) H -0.0915 -0.3577 -0.6947 0.083 Uiso 1 1 calc R . .
H(5) H 0.1572 -0.3071 -0.6856 0.071 Uiso 1 1 calc R . .
H(13) H 0.6813 -0.1902 -0.4103 0.050 Uiso 1 1 calc R . .
H(15) H 0.5951 -0.1348 -0.1351 0.050 Uiso 1 1 calc R . .
H(122) H 0.3533 -0.5056 -0.5533 0.052 Uiso 1 1 calc R . .
H(125) H 0.4526 -0.3662 -0.8577 0.071 Uiso 1 1 calc R . .
H(126) H 0.5617 -0.1564 -0.8365 0.079 Uiso 1 1 calc R . .
H(127) H 0.6254 -0.0111 -0.6761 0.072 Uiso 1 1 calc R . .
H(128) H 0.5834 -0.0729 -0.5314 0.059 Uiso 1 1 calc R . .
H(12A) H 0.2886 -0.4935 -0.7395 0.057 Uiso 1 1 calc R . .
H(12B) H 0.4295 -0.5427 -0.7197 0.057 Uiso 1 1 calc R . .
H(14A) H 0.9089 -0.1438 -0.3148 0.062 Uiso 1 1 calc R . .
H(14B) H 0.9795 -0.0048 -0.2462 0.062 Uiso 1 1 calc R . .
H(14C) H 0.8492 -0.0215 -0.3362 0.062 Uiso 1 1 calc R . .
H(14D) H 0.8232 -0.1428 -0.0789 0.092 Uiso 1 1 calc R . .
H(14E) H 0.9648 -0.0933 -0.0960 0.092 Uiso 1 1 calc R . .
H(14F) H 0.8786 -0.2266 -0.1652 0.092 Uiso 1 1 calc R . .
H(14G) H 0.7488 0.1090 -0.2036 0.103 Uiso 1 1 calc R . .
H(14H) H 0.8824 0.1163 -0.1191 0.103 Uiso 1 1 calc R . .
H(14I) H 0.7410 0.0635 -0.1034 0.103 Uiso 1 1 calc R . .
H(16A) H 0.3500 -0.2285 -0.0239 0.076 Uiso 1 1 calc R . .
H(16B) H 0.4500 -0.1215 -0.0454 0.076 Uiso 1 1 calc R . .
H(16C) H 0.4850 -0.2611 -0.0519 0.076 Uiso 1 1 calc R . .
H(16D) H 0.1646 -0.1880 -0.1540 0.071 Uiso 1 1 calc R . .
H(16E) H 0.1753 -0.2001 -0.2684 0.071 Uiso 1 1 calc R . .
H(16F) H 0.2641 -0.0836 -0.1788 0.071 Uiso 1 1 calc R . .
H(16G) H 0.3514 -0.4473 -0.1902 0.069 Uiso 1 1 calc R . .
H(16H) H 0.2306 -0.4297 -0.2758 0.069 Uiso 1 1 calc R . .
H(16I) H 0.2180 -0.4113 -0.1613 0.069 Uiso 1 1 calc R . .
H(90A) H 0.9263 0.5988 0.1010 0.281 Uiso 1 1 calc R . .
H(90B) H 0.9444 0.6718 0.0176 0.281 Uiso 1 1 calc R . .
H(90C) H 0.9174 0.4936 -0.0983 0.376 Uiso 1 1 calc R . .
H(90D) H 0.8777 0.4122 -0.0225 0.376 Uiso 1 1 calc R . .
H(90E) H 0.7416 0.6308 -0.0460 0.224 Uiso 0.50 1 calc PR . .
H(90F) H 0.7838 0.7036 0.0721 0.224 Uiso 0.50 1 calc PR . .
H(90G) H 0.7225 0.5551 0.0372 0.224 Uiso 0.50 1 calc PR . .
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
O(1) Ti C(1) 90.19(13) . . ?
O(1) Ti C(5) 112.44(14) . . ?
C(1) Ti C(5) 34.81(15) . . ?
O(1) Ti C(2) 102.43(14) . . ?
C(1) Ti C(2) 34.61(15) . . ?
C(5) Ti C(2) 57.90(15) . . ?
O(1) Ti C(4) 146.13(14) . . ?
C(1) Ti C(4) 57.30(15) . . ?
C(5) Ti C(4) 34.87(16) . . ?
C(2) Ti C(4) 57.09(16) . . ?
O(1) Ti C(3) 136.06(15) . . ?
C(1) Ti C(3) 56.78(15) . . ?
C(5) Ti C(3) 57.39(16) . . ?
C(2) Ti C(3) 33.95(16) . . ?
C(4) Ti C(3) 34.11(17) . . ?
O(1) Ti Cl 104.43(8) . . ?
C(1) Ti Cl 127.67(12) . . ?
C(5) Ti Cl 94.94(11) . . ?
C(2) Ti Cl 147.67(12) . . ?
C(4) Ti Cl 90.67(12) . . ?
C(3) Ti Cl 118.45(14) . . ?
O(1) Ti Cl 102.45(8) . 2_544 ?
C(1) Ti Cl 136.08(11) . 2_544 ?
C(5) Ti Cl 142.18(12) . 2_544 ?
C(2) Ti Cl 101.52(11) . 2_544 ?
C(4) Ti Cl 107.78(13) . 2_544 ?
C(3) Ti Cl 87.45(11) . 2_544 ?
Cl Ti Cl 89.96(3) . 2_544 ?
Ti Cl Ti 90.04(3) . 2_544 ?
C(11) O(1) Ti 154.7(2) . . ?
C(2) C(1) C(5) 109.1(4) . . ?
C(2) C(1) Ti 73.7(2) . . ?
C(5) C(1) Ti 73.1(2) . . ?
C(3) C(2) C(1) 107.9(4) . . ?
C(3) C(2) Ti 74.9(2) . . ?
C(1) C(2) Ti 71.7(2) . . ?
C(2) C(3) C(4) 108.3(4) . . ?
C(2) C(3) Ti 71.2(2) . . ?
C(4) C(3) Ti 72.1(2) . . ?
C(3) C(4) C(5) 107.9(4) . . ?
C(3) C(4) Ti 73.8(2) . . ?
C(5) C(4) Ti 71.1(2) . . ?
C(1) C(5) C(4) 106.8(4) . . ?
C(1) C(5) Ti 72.0(2) . . ?
C(4) C(5) Ti 74.0(2) . . ?
O(1) C(11) C(12) 119.1(3) . . ?
O(1) C(11) C(16) 120.3(3) . . ?
C(12) C(11) C(16) 120.5(3) . . ?
C(11) C(12) C(13) 119.1(3) . . ?
C(11) C(12) C(121) 122.5(3) . . ?
C(13) C(12) C(121) 118.3(3) . . ?
C(14) C(13) C(12) 122.1(3) . . ?
C(13) C(14) C(15) 117.0(3) . . ?
C(13) C(14) C(141) 123.6(3) . . ?
C(15) C(14) C(141) 119.4(3) . . ?
C(16) C(15) C(14) 124.2(3) . . ?
C(15) C(16) C(11) 116.9(3) . . ?
C(15) C(16) C(161) 120.9(3) . . ?
C(11) C(16) C(161) 122.3(3) . . ?
C(122) C(121) C(129) 108.1(3) . . ?
C(122) C(121) C(12) 127.2(3) . . ?
C(129) C(121) C(12) 124.6(3) . . ?
C(121) C(122) C(123) 112.0(3) . . ?
C(122) C(123) C(124) 102.4(3) . . ?
C(125) C(124) C(129) 120.6(4) . . ?
C(125) C(124) C(123) 130.5(3) . . ?
C(129) C(124) C(123) 108.9(3) . . ?
C(124) C(125) C(126) 118.8(4) . . ?
C(127) C(126) C(125) 121.0(4) . . ?
C(126) C(127) C(128) 120.6(4) . . ?
C(129) C(128) C(127) 118.9(4) . . ?
C(128) C(129) C(124) 120.0(3) . . ?
C(128) C(129) C(121) 131.2(3) . . ?
C(124) C(129) C(121) 108.7(3) . . ?
C(142) C(141) C(144) 107.7(4) . . ?
C(142) C(141) C(14) 112.0(3) . . ?
C(144) C(141) C(14) 109.3(3) . . ?
C(142) C(141) C(143) 108.0(3) . . ?
C(144) C(141) C(143) 110.7(4) . . ?
C(14) C(141) C(143) 109.2(3) . . ?
C(163) C(161) C(162) 107.9(3) . . ?
C(163) C(161) C(164) 110.8(3) . . ?
C(162) C(161) C(164) 106.5(3) . . ?
C(163) C(161) C(16) 109.5(3) . . ?
C(162) C(161) C(16) 112.0(3) . . ?
C(164) C(161) C(16) 110.1(3) . . ?
C(901) C(902) C(903) 128(2) . . ?
C(902) C(903) C(903) 102(3) . 2_765 ?
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
Ti O(1) 1.819(2) . ?
Ti C(1) 2.315(4) . ?
Ti C(5) 2.329(4) . ?
Ti C(2) 2.342(4) . ?
Ti C(4) 2.366(4) . ?
Ti C(3) 2.388(4) . ?
Ti Cl 2.4196(10) . ?
Ti Cl 2.4304(10) 2_544 ?
Cl Ti 2.4304(10) 2_544 ?
O(1) C(11) 1.363(4) . ?
C(1) C(2) 1.385(6) . ?
C(1) C(5) 1.389(6) . ?
C(2) C(3) 1.382(7) . ?
C(3) C(4) 1.395(7) . ?
C(4) C(5) 1.408(6) . ?
C(11) C(12) 1.402(5) . ?
C(11) C(16) 1.423(5) . ?
C(12) C(13) 1.405(4) . ?
C(12) C(121) 1.480(5) . ?
C(13) C(14) 1.379(5) . ?
C(14) C(15) 1.401(5) . ?
C(14) C(141) 1.535(4) . ?
C(15) C(16) 1.386(5) . ?
C(16) C(161) 1.541(5) . ?
C(121) C(122) 1.351(5) . ?
C(121) C(129) 1.477(5) . ?
C(122) C(123) 1.501(5) . ?
C(123) C(124) 1.510(5) . ?
C(124) C(125) 1.381(5) . ?
C(124) C(129) 1.403(5) . ?
C(125) C(126) 1.389(6) . ?
C(126) C(127) 1.379(6) . ?
C(127) C(128) 1.393(5) . ?
C(128) C(129) 1.392(5) . ?
C(141) C(142) 1.528(5) . ?
C(141) C(144) 1.532(6) . ?
C(141) C(143) 1.538(6) . ?
C(161) C(163) 1.532(5) . ?
C(161) C(162) 1.533(5) . ?
C(161) C(164) 1.537(5) . ?
C(902) C(901) 1.20(2) . ?
C(902) C(903) 1.35(2) . ?
C(903) C(903) 1.45(3) 2_765 ?
