#------------------------------------------------------------------------------
#$Date: 2016-02-25 13:10:37 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176959 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/40/7104084.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_7104084
loop_
_publ_author_name
'Turner, Luke E'
'Thorn, Matthew G'
'Fanwick, Phillip E'
'Rothwell, Ian P'
_publ_section_title
;
 Facile resolution of constrained geometry indenyl-phenoxide ligation.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1034
_journal_page_last               1035
_journal_paper_doi               10.1039/b212724e
_journal_year                    2003
_chemical_formula_sum            'C27 H38 N2 O Ti'
_chemical_formula_weight         454.52
_chemical_name_systematic        ' ?'
_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'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             5-09-00
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1734(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4594(3)
_cell_length_b                   11.7575(3)
_cell_length_c                   18.0226(4)
_cell_measurement_reflns_used    19483
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2508.5(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)
Xtal_GX (Hall, 1995)
PLUTON (Spek, 1991)
;
_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_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19483
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_description       chunk
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0565P)²+0.4621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                4769
_reflns_number_total             5700
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            b212724e.txt
_cod_data_source_block           LTPHAT
_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_sg_symbol_H-M      'p 1 21/n 1'
_cod_original_formula_sum        'C27 H38 N2 O1 Ti1'
_cod_database_code               7104084
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_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
Ti 0.69825(2) 0.19106(3) 0.123647(17) 0.01904(9) Uani ?
O(1) 0.78127(9) 0.06746(10) 0.10174(6) 0.0209(3) Uani ?
N(2) 0.58277(13) 0.12819(13) 0.15986(9) 0.0270(5) Uani ?
N(3) 0.61507(12) 0.23705(13) 0.01983(8) 0.0246(4) Uani ?
C(11) 0.88942(14) 0.03843(14) 0.14214(9) 0.0184(4) Uani ?
C(12) 0.94865(14) 0.11204(14) 0.20265(9) 0.0195(5) Uani ?
C(13) 1.05981(14) 0.08914(15) 0.24614(9) 0.0221(5) Uani ?
C(14) 1.11430(14) -0.00789(14) 0.23154(9) 0.0202(4) Uani ?
C(15) 1.05258(14) -0.07957(14) 0.17130(9) 0.0196(5) Uani ?
C(16) 0.94154(14) -0.05972(14) 0.12445(9) 0.0182(4) Uani ?
C(21) 0.54367(17) 0.1395(2) 0.22729(12) 0.0374(6) Uani ?
C(22) 0.52453(18) 0.03321(19) 0.11136(13) 0.0396(7) Uani ?
C(31) 0.50752(18) 0.2966(2) 0.00017(13) 0.0419(7) Uani ?
C(32) 0.66103(17) 0.24150(18) -0.04486(10) 0.0332(6) Uani ?
C(121) 0.88370(14) 0.21534(14) 0.20994(9) 0.0206(4) Uani ?
C(122) 0.80982(15) 0.23108(15) 0.25449(10) 0.0244(5) Uani ?
C(123) 0.74041(16) 0.32691(15) 0.22663(10) 0.0257(5) Uani ?
C(124) 0.77514(15) 0.37737(14) 0.16592(10) 0.0243(5) Uani ?
C(125) 0.73635(18) 0.47281(16) 0.11622(11) 0.0328(6) Uani ?
C(126) 0.78730(19) 0.49719(17) 0.06135(12) 0.0374(7) Uani ?
C(127) 0.87553(18) 0.42949(17) 0.05174(11) 0.0358(6) Uani ?
C(128) 0.91351(16) 0.33546(16) 0.09691(10) 0.0270(5) Uani ?
C(129) 0.86451(14) 0.30844(14) 0.15573(10) 0.0210(5) Uani ?
C(141) 1.23579(15) -0.03921(15) 0.27957(10) 0.0242(5) Uani ?
C(142) 1.30207(16) 0.06409(18) 0.32095(12) 0.0371(6) Uani ?
C(143) 1.2314(2) -0.1284(2) 0.34007(14) 0.0551(8) Uani ?
C(144) 1.30089(16) -0.08794(19) 0.22734(12) 0.0369(6) Uani ?
C(161) 0.88065(14) -0.13811(14) 0.05620(9) 0.0198(4) Uani ?
C(162) 0.77191(15) -0.18546(15) 0.06707(11) 0.0252(5) Uani ?
C(163) 0.95486(16) -0.23933(16) 0.04961(11) 0.0283(5) Uani ?
C(164) 0.84999(17) -0.07169(16) -0.02111(10) 0.0290(5) Uani ?
H(13) 1.0983 0.1391 0.2854 0.0290 Uiso calc
H(15) 1.0880 -0.1451 0.1618 0.0260 Uiso calc
H(122) 0.8071 0.1853 0.2960 0.0320 Uiso calc
H(123) 0.6824 0.3525 0.2447 0.0330 Uiso calc
H(125) 0.6774 0.5176 0.1211 0.0430 Uiso calc
H(126) 0.7633 0.5603 0.0293 0.0490 Uiso calc
H(127) 0.9086 0.4493 0.0139 0.0470 Uiso calc
H(128) 0.9703 0.2903 0.0891 0.0350 Uiso calc
H(14A) 1.2680 0.0930 0.3581 0.0480 Uiso calc
H(14B) 1.3012 0.1220 0.2832 0.0480 Uiso calc
H(14C) 1.3787 0.0422 0.3475 0.0480 Uiso calc
H(14D) 1.3069 -0.1476 0.3713 0.0720 Uiso calc
H(14E) 1.1938 -0.1953 0.3140 0.0720 Uiso calc
H(14F) 1.1908 -0.0984 0.3731 0.0720 Uiso calc
H(14G) 1.3776 -0.1026 0.2582 0.0480 Uiso calc
H(14H) 1.2998 -0.0342 0.1870 0.0480 Uiso calc
H(14I) 1.2660 -0.1576 0.2040 0.0480 Uiso calc
H(16A) 0.7320 -0.2294 0.0220 0.0330 Uiso calc
H(16B) 0.7251 -0.1236 0.0733 0.0330 Uiso calc
H(16C) 0.7905 -0.2330 0.1126 0.0330 Uiso calc
H(16D) 0.9736 -0.2831 0.0969 0.0370 Uiso calc
H(16E) 1.0229 -0.2119 0.0415 0.0370 Uiso calc
H(16F) 0.9145 -0.2863 0.0063 0.0370 Uiso calc
H(16G) 0.8083 -0.1201 -0.0631 0.0380 Uiso calc
H(16H) 0.9179 -0.0465 -0.0305 0.0380 Uiso calc
H(16I) 0.8047 -0.0069 -0.0180 0.0380 Uiso calc
H(21A) 0.4640 0.1546 0.2102 0.0490 Uiso calc
H(21B) 0.5827 0.2013 0.2593 0.0490 Uiso calc
H(21C) 0.5584 0.0703 0.2570 0.0490 Uiso calc
H(22A) 0.5365 -0.0350 0.1422 0.0510 Uiso calc
H(22B) 0.5538 0.0232 0.0684 0.0510 Uiso calc
H(22C) 0.4451 0.0492 0.0917 0.0510 Uiso calc
H(31A) 0.5193 0.3761 -0.0068 0.0550 Uiso calc
H(31B) 0.4751 0.2872 0.0416 0.0550 Uiso calc
H(31C) 0.4571 0.2660 -0.0473 0.0550 Uiso calc
H(32A) 0.6083 0.2079 -0.0902 0.0430 Uiso calc
H(32B) 0.7310 0.2003 -0.0314 0.0430 Uiso calc
H(32C) 0.6741 0.3193 -0.0557 0.0430 Uiso calc
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
O(1) Ti N(2) 107.07(6) ?
O(1) Ti N(3) 100.22(6) ?
N(2) Ti N(3) 102.02(6) ?
O(1) Ti C(121) 75.22(5) ?
N(2) Ti C(121) 120.58(6) ?
N(3) Ti C(121) 136.81(6) ?
O(1) Ti C(123) 132.45(6) ?
N(2) Ti C(123) 89.99(7) ?
N(3) Ti C(123) 119.58(6) ?
C(121) Ti C(123) 58.24(6) ?
O(1) Ti C(122) 99.78(6) ?
N(2) Ti C(122) 90.42(6) ?
N(3) Ti C(122) 152.10(7) ?
C(121) Ti C(122) 34.55(6) ?
C(123) Ti C(122) 34.55(6) ?
O(1) Ti C(129) 90.28(5) ?
N(2) Ti C(129) 145.73(6) ?
N(3) Ti C(129) 103.66(6) ?
C(121) Ti C(129) 35.04(6) ?
C(123) Ti C(129) 57.54(6) ?
C(122) Ti C(129) 57.00(6) ?
O(1) Ti C(124) 124.90(6) ?
N(2) Ti C(124) 120.74(6) ?
N(3) Ti C(124) 95.31(6) ?
C(121) Ti C(124) 58.24(6) ?
C(123) Ti C(124) 34.57(6) ?
C(122) Ti C(124) 57.12(6) ?
C(129) Ti C(124) 34.62(6) ?
C(11) O(1) Ti 126.50(10) ?
C(21) N(2) C(22) 109.71(15) ?
C(21) N(2) Ti 137.64(13) ?
C(22) N(2) Ti 112.22(12) ?
C(32) N(3) C(31) 110.56(15) ?
C(32) N(3) Ti 124.54(12) ?
C(31) N(3) Ti 123.46(13) ?
O(1) C(11) C(12) 116.93(14) ?
O(1) C(11) C(16) 122.29(14) ?
C(12) C(11) C(16) 120.78(15) ?
C(13) C(12) C(11) 120.52(15) ?
C(13) C(12) C(121) 125.64(15) ?
C(11) C(12) C(121) 113.72(14) ?
C(12) C(13) C(14) 120.73(15) ?
C(13) C(14) C(15) 117.19(15) ?
C(13) C(14) C(141) 122.84(14) ?
C(15) C(14) C(141) 119.95(15) ?
C(16) C(15) C(14) 124.68(15) ?
C(15) C(16) C(11) 116.07(14) ?
C(15) C(16) C(161) 122.19(14) ?
C(11) C(16) C(161) 121.71(14) ?
C(122) C(121) C(129) 106.71(15) ?
C(122) C(121) C(12) 128.84(15) ?
C(129) C(121) C(12) 122.81(15) ?
C(122) C(121) Ti 73.32(10) ?
C(129) C(121) Ti 73.96(9) ?
C(12) C(121) Ti 106.86(10) ?
C(121) C(122) C(123) 109.76(15) ?
C(121) C(122) Ti 72.13(9) ?
C(123) C(122) Ti 72.68(10) ?
C(122) C(123) C(124) 107.81(16) ?
C(122) C(123) Ti 72.77(10) ?
C(124) C(123) Ti 74.14(10) ?
C(125) C(124) C(123) 133.36(18) ?
C(125) C(124) C(129) 119.33(17) ?
C(123) C(124) C(129) 107.26(15) ?
C(125) C(124) Ti 119.53(12) ?
C(123) C(124) Ti 71.29(10) ?
C(129) C(124) Ti 72.23(9) ?
C(126) C(125) C(124) 118.64(19) ?
C(125) C(126) C(127) 121.86(18) ?
C(128) C(127) C(126) 121.43(18) ?
C(127) C(128) C(129) 118.54(18) ?
C(128) C(129) C(124) 120.17(16) ?
C(128) C(129) C(121) 131.42(16) ?
C(124) C(129) C(121) 108.34(15) ?
C(128) C(129) Ti 119.30(11) ?
C(124) C(129) Ti 73.16(10) ?
C(121) C(129) Ti 71.00(9) ?
C(142) C(141) C(143) 109.40(17) ?
C(142) C(141) C(144) 106.75(16) ?
C(143) C(141) C(144) 109.00(18) ?
C(142) C(141) C(14) 111.88(15) ?
C(143) C(141) C(14) 108.61(15) ?
C(144) C(141) C(14) 111.15(14) ?
C(162) C(161) C(163) 107.83(14) ?
C(162) C(161) C(16) 110.57(13) ?
C(163) C(161) C(16) 111.63(14) ?
C(162) C(161) C(164) 108.70(14) ?
C(163) C(161) C(164) 108.01(14) ?
C(16) C(161) C(164) 110.01(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ti O(1) 1.8953(12) ?
Ti N(2) 1.9048(15) ?
Ti N(3) 1.9126(15) ?
Ti C(121) 2.3659(17) ?
Ti C(123) 2.3799(17) ?
Ti C(122) 2.3812(17) ?
Ti C(129) 2.4048(17) ?
Ti C(124) 2.4170(17) ?
O(1) C(11) 1.3602(19) ?
N(2) C(21) 1.450(2) ?
N(2) C(22) 1.464(2) ?
N(3) C(32) 1.451(2) ?
N(3) C(31) 1.455(2) ?
C(11) C(12) 1.407(2) ?
C(11) C(16) 1.409(2) ?
C(12) C(13) 1.388(2) ?
C(12) C(121) 1.488(2) ?
C(13) C(14) 1.394(2) ?
C(14) C(15) 1.400(2) ?
C(14) C(141) 1.536(2) ?
C(15) C(16) 1.397(2) ?
C(16) C(161) 1.535(2) ?
C(121) C(122) 1.410(2) ?
C(121) C(129) 1.437(2) ?
C(122) C(123) 1.414(2) ?
C(123) C(124) 1.426(3) ?
C(124) C(125) 1.423(3) ?
C(124) C(129) 1.435(2) ?
C(125) C(126) 1.362(3) ?
C(126) C(127) 1.411(3) ?
C(127) C(128) 1.367(3) ?
C(128) C(129) 1.415(2) ?
C(141) C(142) 1.526(3) ?
C(141) C(143) 1.526(3) ?
C(141) C(144) 1.533(3) ?
C(161) C(162) 1.533(2) ?
C(161) C(163) 1.534(2) ?
C(161) C(164) 1.538(2) ?
_cod_duplicate_entry 7113880
