#------------------------------------------------------------------------------
#$Date: 2016-02-25 13:10:37 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176959 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/40/7104086.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_7104086
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 Zr'
_chemical_formula_weight         497.84
_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             17-03-03
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ? '
_cell_angle_alpha                96.9498(9)
_cell_angle_beta                 109.8424(10)
_cell_angle_gamma                91.8953(14)
_cell_formula_units_Z            4
_cell_length_a                   12.9534(3)
_cell_length_b                   14.0719(4)
_cell_length_c                   15.2631(4)
_cell_measurement_reflns_used    27287
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2589.5(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) 
PLUTON (Spek, 1991) 
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_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  0.066
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27287
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.1181
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.59
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         11659
_refine_ls_number_restraints     6
_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)+(0.0727P)²+0.0000P] where P=(Fo²+2Fc²)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                9145
_reflns_number_total             11660
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            b212724e.txt
_cod_data_source_block           LTZRIP
_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_formula_sum        'C27 H38 N2 O1 Zr1'
_cod_database_code               7104086
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
Zr(1) Zr 0.18546(2) 0.124281(19) 0.215290(18) 0.02120(9) Uani 1 1 d . . .
Zr(2) Zr 0.18763(2) -0.391910(19) -0.284695(18) 0.02024(9) Uani 1 1 d . . .
O(11) O 0.17311(15) 0.20379(14) 0.11060(14) 0.0245(4) Uani 1 1 d . . .
O(21) O 0.16962(15) -0.30619(14) -0.38623(13) 0.0238(4) Uani 1 1 d . . .
N(17) N 0.0309(2) 0.0750(2) 0.20208(19) 0.0365(7) Uani 1 1 d . . .
N(18) N 0.2391(2) 0.22100(19) 0.33504(18) 0.0316(6) Uani 1 1 d . . .
N(27) N 0.03396(19) -0.43483(19) -0.28846(18) 0.0301(6) Uani 1 1 d . . .
N(28) N 0.2539(2) -0.30335(18) -0.16067(17) 0.0269(6) Uani 1 1 d . . .
C(11) C 0.2166(2) 0.1895(2) 0.04088(19) 0.0206(6) Uani 1 1 d . . .
C(12) C 0.2848(2) 0.11308(19) 0.04298(19) 0.0203(6) Uani 1 1 d . . .
C(13) C 0.3354(2) 0.0966(2) -0.0232(2) 0.0226(6) Uani 1 1 d . . .
C(14) C 0.3180(2) 0.1534(2) -0.09513(19) 0.0216(6) Uani 1 1 d . . .
C(15) C 0.2476(2) 0.2263(2) -0.0969(2) 0.0227(6) Uani 1 1 d . . .
C(16) C 0.1951(2) 0.2470(2) -0.0319(2) 0.0229(6) Uani 1 1 d . . .
C(21) C 0.2121(2) -0.3138(2) -0.45679(19) 0.0193(6) Uani 1 1 d . . .
C(22) C 0.2778(2) -0.39071(19) -0.46136(19) 0.0189(6) Uani 1 1 d . . .
C(23) C 0.3286(2) -0.40055(19) -0.52814(19) 0.0211(6) Uani 1 1 d . . .
C(24) C 0.3137(2) -0.33644(19) -0.59349(19) 0.0198(6) Uani 1 1 d . A .
C(25) C 0.2444(2) -0.2636(2) -0.58944(19) 0.0216(6) Uani 1 1 d . . .
C(26) C 0.1917(2) -0.2495(2) -0.5236(2) 0.0211(6) Uani 1 1 d . . .
C(121) C 0.2948(2) 0.0527(2) 0.1184(2) 0.0226(6) Uani 1 1 d . . .
C(122) C 0.2195(2) -0.0228(2) 0.1169(2) 0.0282(7) Uani 1 1 d . . .
C(123) C 0.2414(3) -0.0459(2) 0.2086(2) 0.0310(7) Uani 1 1 d . . .
C(124) C 0.3372(2) 0.0116(2) 0.2690(2) 0.0288(7) Uani 1 1 d . . .
C(125) C 0.3979(3) 0.0211(2) 0.3674(2) 0.0391(8) Uani 1 1 d . . .
C(126) C 0.4857(3) 0.0878(3) 0.4055(3) 0.0446(9) Uani 1 1 d . . .
C(127) C 0.5182(2) 0.1481(2) 0.3502(2) 0.0367(8) Uani 1 1 d . . .
C(128) C 0.4621(2) 0.1422(2) 0.2560(2) 0.0269(7) Uani 1 1 d . . .
C(129) C 0.3709(2) 0.0729(2) 0.2131(2) 0.0232(6) Uani 1 1 d . . .
C(141) C 0.3747(3) 0.1331(2) -0.1684(2) 0.0266(7) Uani 1 1 d . . .
C(142) C 0.3548(3) 0.0267(3) -0.2087(3) 0.0525(10) Uani 1 1 d . . .
C(143) C 0.3330(4) 0.1907(3) -0.2503(3) 0.0592(12) Uani 1 1 d . . .
C(144) C 0.4973(3) 0.1544(3) -0.1220(3) 0.0530(11) Uani 1 1 d . . .
C(161) C 0.1153(2) 0.3268(2) -0.0389(2) 0.0295(7) Uani 1 1 d . . .
C(162) C 0.0987(3) 0.3756(3) -0.1270(3) 0.0469(10) Uani 1 1 d . . .
C(163) C 0.0015(2) 0.2851(3) -0.0444(3) 0.0404(9) Uani 1 1 d . . .
C(164) C 0.1618(3) 0.4047(2) 0.0462(2) 0.0361(8) Uani 1 1 d . . .
C(171) C -0.0364(3) -0.0127(4) 0.1514(3) 0.0851(18) Uani 1 1 d . . .
C(172) C -0.0297(3) 0.1270(4) 0.2532(5) 0.104(2) Uani 1 1 d . . .
C(181) C 0.3070(3) 0.3089(2) 0.3502(2) 0.0380(8) Uani 1 1 d . . .
C(182) C 0.2309(4) 0.1974(3) 0.4229(3) 0.0647(13) Uani 1 1 d . . .
C(221) C 0.2870(2) -0.4579(2) -0.39177(19) 0.0209(6) Uani 1 1 d . . .
C(222) C 0.2098(2) -0.5329(2) -0.3969(2) 0.0235(6) Uani 1 1 d . . .
C(223) C 0.2350(2) -0.5648(2) -0.3083(2) 0.0266(7) Uani 1 1 d . . .
C(224) C 0.3351(2) -0.5139(2) -0.2472(2) 0.0241(6) Uani 1 1 d . . .
C(225) C 0.4026(2) -0.5171(2) -0.1519(2) 0.0321(7) Uani 1 1 d . . .
C(226) C 0.4946(3) -0.4546(3) -0.1125(2) 0.0395(8) Uani 1 1 d . . .
C(227) C 0.5245(2) -0.3880(2) -0.1631(2) 0.0342(8) Uani 1 1 d . . .
C(228) C 0.4628(2) -0.3826(2) -0.2546(2) 0.0268(7) Uani 1 1 d . . .
C(229) C 0.3679(2) -0.4471(2) -0.2987(2) 0.0218(6) Uani 1 1 d . . .
C(22A) C 0.4252(11) -0.2477(8) -0.6658(11) 0.047(4) Uani 0.331(9) 1 d P A 1
C(22B) C 0.3463(6) -0.2708(4) -0.7337(5) 0.051(2) Uani 0.669(9) 1 d P A 2
C(23A) C 0.2806(11) -0.3659(14) -0.7609(7) 0.070(6) Uani 0.331(9) 1 d PU A 1
C(23B) C 0.3234(7) -0.4456(5) -0.7333(5) 0.066(3) Uani 0.669(9) 1 d P A 2
C(241) C 0.3679(3) -0.3484(2) -0.6688(2) 0.0268(7) Uani 1 1 d . . .
C(24A) C 0.4532(13) -0.4162(10) -0.6487(11) 0.055(5) Uani 0.331(9) 1 d P A 1
C(24B) C 0.4905(5) -0.3517(7) -0.6249(5) 0.059(2) Uani 0.669(9) 1 d P A 2
C(261) C 0.1154(2) -0.1681(2) -0.5236(2) 0.0266(7) Uani 1 1 d . . .
C(262) C 0.0999(3) -0.1115(3) -0.6065(3) 0.0411(9) Uani 1 1 d . . .
C(263) C 0.0011(2) -0.2094(3) -0.5319(3) 0.0379(8) Uani 1 1 d . . .
C(264) C 0.1660(3) -0.0974(2) -0.4339(2) 0.0410(8) Uani 1 1 d . . .
C(271) C -0.0414(3) -0.5109(3) -0.3519(3) 0.0519(11) Uani 1 1 d . . .
C(272) C -0.0164(3) -0.3904(3) -0.2229(3) 0.0522(10) Uani 1 1 d . . .
C(281) C 0.3200(2) -0.2136(2) -0.1458(2) 0.0338(7) Uani 1 1 d . . .
C(282) C 0.2591(3) -0.3348(3) -0.0718(2) 0.0463(9) Uani 1 1 d . . .
H(13) H 0.3818 0.0471 -0.0199 0.029 Uiso 1 1 calc R . .
H(15) H 0.2347 0.2639 -0.1450 0.030 Uiso 1 1 calc R . .
H(23) H 0.3734 -0.4507 -0.5294 0.027 Uiso 1 1 calc R . .
H(25) H 0.2326 -0.2215 -0.6338 0.028 Uiso 1 1 calc R . .
H(122) H 0.1636 -0.0529 0.0633 0.037 Uiso 1 1 calc R . .
H(123) H 0.2006 -0.0907 0.2263 0.040 Uiso 1 1 calc R . .
H(125) H 0.3778 -0.0177 0.4051 0.051 Uiso 1 1 calc R . .
H(126) H 0.5253 0.0938 0.4696 0.058 Uiso 1 1 calc R . .
H(127) H 0.5788 0.1925 0.3785 0.048 Uiso 1 1 calc R . .
H(128) H 0.4831 0.1829 0.2203 0.035 Uiso 1 1 calc R . .
H(14A) H 0.3890 0.0145 -0.2553 0.068 Uiso 1 1 calc R . .
H(14B) H 0.2771 0.0096 -0.2370 0.068 Uiso 1 1 calc R . .
H(14C) H 0.3859 -0.0110 -0.1590 0.068 Uiso 1 1 calc R . .
H(14D) H 0.3510 0.2579 -0.2274 0.077 Uiso 1 1 calc R . .
H(14E) H 0.2546 0.1784 -0.2790 0.077 Uiso 1 1 calc R . .
H(14F) H 0.3671 0.1719 -0.2958 0.077 Uiso 1 1 calc R . .
H(14G) H 0.5329 0.1351 -0.1664 0.069 Uiso 1 1 calc R . .
H(14H) H 0.5234 0.1197 -0.0693 0.069 Uiso 1 1 calc R . .
H(14I) H 0.5137 0.2220 -0.1006 0.069 Uiso 1 1 calc R . .
H(16A) H 0.0685 0.3288 -0.1822 0.061 Uiso 1 1 calc R . .
H(16B) H 0.1683 0.4034 -0.1251 0.061 Uiso 1 1 calc R . .
H(16C) H 0.0490 0.4251 -0.1288 0.061 Uiso 1 1 calc R . .
H(16D) H -0.0289 0.2388 -0.1000 0.053 Uiso 1 1 calc R . .
H(16E) H -0.0466 0.3360 -0.0469 0.053 Uiso 1 1 calc R . .
H(16F) H 0.0090 0.2547 0.0102 0.053 Uiso 1 1 calc R . .
H(16G) H 0.1106 0.4531 0.0426 0.047 Uiso 1 1 calc R . .
H(16H) H 0.2305 0.4332 0.0468 0.047 Uiso 1 1 calc R . .
H(16I) H 0.1737 0.3767 0.1029 0.047 Uiso 1 1 calc R . .
H(17A) H -0.0552 -0.0476 0.1949 0.111 Uiso 1 1 calc R . .
H(17B) H 0.0040 -0.0517 0.1205 0.111 Uiso 1 1 calc R . .
H(17C) H -0.1026 0.0034 0.1054 0.111 Uiso 1 1 calc R . .
H(17D) H -0.0913 0.1525 0.2099 0.135 Uiso 1 1 calc R . .
H(17E) H 0.0175 0.1787 0.2967 0.135 Uiso 1 1 calc R . .
H(17F) H -0.0557 0.0844 0.2872 0.135 Uiso 1 1 calc R . .
H(18A) H 0.2775 0.3601 0.3796 0.049 Uiso 1 1 calc R . .
H(18B) H 0.3082 0.3242 0.2909 0.049 Uiso 1 1 calc R . .
H(18C) H 0.3806 0.3010 0.3902 0.049 Uiso 1 1 calc R . .
H(18D) H 0.3033 0.1920 0.4666 0.084 Uiso 1 1 calc R . .
H(18E) H 0.1876 0.1375 0.4111 0.084 Uiso 1 1 calc R . .
H(18F) H 0.1965 0.2472 0.4490 0.084 Uiso 1 1 calc R . .
H(222) H 0.1509 -0.5578 -0.4506 0.031 Uiso 1 1 calc R . .
H(223) H 0.1936 -0.6108 -0.2927 0.035 Uiso 1 1 calc R . .
H(225) H 0.3844 -0.5607 -0.1173 0.042 Uiso 1 1 calc R . .
H(226) H 0.5387 -0.4562 -0.0504 0.051 Uiso 1 1 calc R . .
H(227) H 0.5876 -0.3468 -0.1336 0.044 Uiso 1 1 calc R . .
H(228) H 0.4827 -0.3376 -0.2871 0.035 Uiso 1 1 calc R . .
H(22A) H 0.4499 -0.2487 -0.7185 0.071 Uiso 0.331(9) 1 calc PR A 1
H(22B) H 0.4872 -0.2330 -0.6084 0.071 Uiso 0.331(9) 1 calc PR A 1
H(22C) H 0.3738 -0.1996 -0.6686 0.071 Uiso 0.331(9) 1 calc PR A 1
H(22D) H 0.3797 -0.2856 -0.7805 0.077 Uiso 0.669(9) 1 calc PR A 2
H(22E) H 0.3772 -0.2096 -0.6973 0.077 Uiso 0.669(9) 1 calc PR A 2
H(22F) H 0.2683 -0.2687 -0.7639 0.077 Uiso 0.669(9) 1 calc PR A 2
H(23A) H 0.3127 -0.3731 -0.8093 0.105 Uiso 0.331(9) 1 calc PR A 1
H(23B) H 0.2354 -0.3126 -0.7688 0.105 Uiso 0.331(9) 1 calc PR A 1
H(23C) H 0.2362 -0.4234 -0.7651 0.105 Uiso 0.331(9) 1 calc PR A 1
H(23D) H 0.2447 -0.4472 -0.7615 0.100 Uiso 0.669(9) 1 calc PR A 2
H(23E) H 0.3424 -0.4973 -0.6966 0.100 Uiso 0.669(9) 1 calc PR A 2
H(23F) H 0.3554 -0.4524 -0.7817 0.100 Uiso 0.669(9) 1 calc PR A 2
H(24A) H 0.4196 -0.4800 -0.6569 0.082 Uiso 0.331(9) 1 calc PR A 1
H(24B) H 0.5026 -0.3997 -0.5850 0.082 Uiso 0.331(9) 1 calc PR A 1
H(24C) H 0.4934 -0.4135 -0.6910 0.082 Uiso 0.331(9) 1 calc PR A 1
H(24D) H 0.5219 -0.3634 -0.6735 0.088 Uiso 0.669(9) 1 calc PR A 2
H(24E) H 0.5060 -0.4024 -0.5866 0.088 Uiso 0.669(9) 1 calc PR A 2
H(24F) H 0.5220 -0.2915 -0.5866 0.088 Uiso 0.669(9) 1 calc PR A 2
H(26A) H 0.0693 -0.1543 -0.6646 0.053 Uiso 1 1 calc R . .
H(26B) H 0.1698 -0.0826 -0.6024 0.053 Uiso 1 1 calc R . .
H(26C) H 0.0508 -0.0624 -0.6044 0.053 Uiso 1 1 calc R . .
H(26D) H -0.0318 -0.2495 -0.5913 0.049 Uiso 1 1 calc R . .
H(26E) H -0.0443 -0.1578 -0.5275 0.049 Uiso 1 1 calc R . .
H(26F) H 0.0078 -0.2468 -0.4819 0.049 Uiso 1 1 calc R . .
H(26G) H 0.1184 -0.0467 -0.4335 0.053 Uiso 1 1 calc R . .
H(26H) H 0.2364 -0.0709 -0.4313 0.053 Uiso 1 1 calc R . .
H(26I) H 0.1751 -0.1301 -0.3804 0.053 Uiso 1 1 calc R . .
H(27A) H -0.0527 -0.5603 -0.3172 0.068 Uiso 1 1 calc R . .
H(27B) H -0.0112 -0.5372 -0.3982 0.068 Uiso 1 1 calc R . .
H(27C) H -0.1104 -0.4857 -0.3827 0.068 Uiso 1 1 calc R . .
H(27D) H -0.0798 -0.3594 -0.2568 0.068 Uiso 1 1 calc R . .
H(27E) H 0.0359 -0.3437 -0.1767 0.068 Uiso 1 1 calc R . .
H(27F) H -0.0384 -0.4388 -0.1921 0.068 Uiso 1 1 calc R . .
H(28A) H 0.2932 -0.1645 -0.1116 0.044 Uiso 1 1 calc R . .
H(28B) H 0.3150 -0.1951 -0.2056 0.044 Uiso 1 1 calc R . .
H(28C) H 0.3953 -0.2217 -0.1106 0.044 Uiso 1 1 calc R . .
H(28D) H 0.3344 -0.3405 -0.0346 0.060 Uiso 1 1 calc R . .
H(28E) H 0.2181 -0.3960 -0.0840 0.060 Uiso 1 1 calc R . .
H(28F) H 0.2280 -0.2887 -0.0383 0.060 Uiso 1 1 calc R . .
_cod_duplicate_entry 7113882
