#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060126.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_4060126
loop_
_publ_author_name
'Rainer Vollmerhaus'
'Robert Tomaszewski'
'Pengcheng Shao'
'Nicholas J. Taylor'
'Kevin J. Wiacek'
'Stewart P. Lewis'
'Abdulaziz Al-Humydi'
'Scott Collins'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0492350
_journal_year                    2005
_chemical_formula_sum            'C52 H48 Cl2 N4 P2 Ti'
_chemical_formula_weight         909.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson and Fourier'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.319(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.605(1)
_cell_length_b                   21.317(2)
_cell_length_c                   20.485(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      15.85
_cell_measurement_theta_min      10.57
_cell_volume                     4630.9(8)
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8606
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        +/-2%
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.8137
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Face-indexed analytical'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle prism fragment'
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.52
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.415
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.415
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                6782
_reflns_number_total             8138
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' 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      P2(1)/c
_cod_database_code               4060126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ti1 Ti 0.35947(3) 0.659553(15) 0.222783(16) 0.02630(9) Uani 1 1 d . . .
Cl1 Cl 0.48542(5) 0.71367(2) 0.14648(2) 0.03771(13) Uani 1 1 d . . .
Cl2 Cl 0.31701(5) 0.75428(2) 0.27892(2) 0.03777(13) Uani 1 1 d . . .
P1 P 0.45739(5) 0.59057(2) 0.32503(2) 0.02365(11) Uani 1 1 d . . .
P2 P 0.19026(5) 0.60140(2) 0.14069(2) 0.02970(12) Uani 1 1 d . . .
N1 N 0.52145(14) 0.62642(7) 0.26370(7) 0.0250(4) Uani 1 1 d . . .
N2 N 0.31489(15) 0.60914(7) 0.30502(7) 0.0255(4) Uani 1 1 d . . .
N3 N 0.17862(15) 0.66093(7) 0.18981(7) 0.0303(4) Uani 1 1 d . . .
N4 N 0.33701(15) 0.58832(7) 0.15550(7) 0.0265(4) Uani 1 1 d . . .
C1 C 0.50377(18) 0.61795(8) 0.40458(9) 0.0244(4) Uani 1 1 d . . .
C2 C 0.4919(2) 0.68208(9) 0.41721(10) 0.0338(5) Uani 1 1 d . . .
H2 H 0.4717 0.7097 0.3836 0.041 Uiso 1 1 calc R . .
C3 C 0.5105(2) 0.70427(9) 0.47989(10) 0.0391(5) Uani 1 1 d . . .
H3 H 0.5012 0.7469 0.4884 0.047 Uiso 1 1 calc R . .
C4 C 0.5426(2) 0.66394(9) 0.52997(10) 0.0366(5) Uani 1 1 d . . .
H4 H 0.5545 0.6794 0.5720 0.044 Uiso 1 1 calc R . .
C5 C 0.55707(19) 0.60085(9) 0.51766(9) 0.0340(5) Uani 1 1 d . . .
H5 H 0.5806 0.5738 0.5512 0.041 Uiso 1 1 calc R . .
C6 C 0.53654(18) 0.57766(9) 0.45533(9) 0.0284(4) Uani 1 1 d . . .
H6 H 0.5447 0.5349 0.4474 0.034 Uiso 1 1 calc R . .
C7 C 0.4902(2) 0.50750(8) 0.32251(9) 0.0291(5) Uani 1 1 d . . .
C8 C 0.3943(2) 0.46588(9) 0.30664(9) 0.0376(5) Uani 1 1 d . . .
H8 H 0.3126 0.4806 0.3001 0.045 Uiso 1 1 calc R . .
C9 C 0.4198(3) 0.40279(10) 0.30051(11) 0.0562(7) Uani 1 1 d . . .
H9 H 0.3548 0.3750 0.2908 0.067 Uiso 1 1 calc R . .
C10 C 0.5399(3) 0.38085(11) 0.30853(11) 0.0616(8) Uani 1 1 d . . .
H10 H 0.5566 0.3383 0.3032 0.074 Uiso 1 1 calc R . .
C11 C 0.6368(3) 0.42141(11) 0.32447(11) 0.0563(7) Uani 1 1 d . . .
H11 H 0.7209 0.4056 0.3301 0.068 Uiso 1 1 d R . .
C12 C 0.6122(2) 0.48499(9) 0.33215(10) 0.0394(5) Uani 1 1 d . . .
H12 H 0.6768 0.5124 0.3437 0.047 Uiso 1 1 calc R . .
C13 C 0.65508(18) 0.62362(9) 0.24695(9) 0.0304(5) Uani 1 1 d . . .
H13X H 0.6658 0.6381 0.2024 0.036 Uiso 1 1 calc R . .
H13Y H 0.6832 0.5804 0.2491 0.036 Uiso 1 1 calc R . .
C14 C 0.73598(18) 0.66286(9) 0.29176(9) 0.0319(5) Uani 1 1 d . . .
C15 C 0.8264(2) 0.63624(11) 0.33166(10) 0.0402(5) Uani 1 1 d . . .
H15 H 0.8403 0.5932 0.3301 0.048 Uiso 1 1 calc R . .
C16 C 0.8973(2) 0.67317(14) 0.37433(11) 0.0551(7) Uani 1 1 d . . .
H16 H 0.9573 0.6547 0.4014 0.066 Uiso 1 1 calc R . .
C17 C 0.8784(2) 0.73653(14) 0.37629(12) 0.0590(7) Uani 1 1 d . . .
H17 H 0.9257 0.7612 0.4047 0.071 Uiso 1 1 calc R . .
C18 C 0.7895(3) 0.76391(12) 0.33630(12) 0.0581(7) Uani 1 1 d . . .
H18 H 0.7773 0.8071 0.3375 0.070 Uiso 1 1 calc R . .
C19 C 0.7178(2) 0.72725(10) 0.29412(11) 0.0448(6) Uani 1 1 d . . .
H19 H 0.6575 0.7459 0.2674 0.054 Uiso 1 1 calc R . .
C20 C 0.21017(19) 0.62224(9) 0.34956(10) 0.0363(5) Uani 1 1 d . . .
H20X H 0.1357 0.6322 0.3239 0.044 Uiso 1 1 calc R . .
H20Y H 0.2311 0.6590 0.3754 0.044 Uiso 1 1 calc R . .
C21 C 0.17927(19) 0.56947(10) 0.39474(10) 0.0346(5) Uani 1 1 d . . .
C22 C 0.2180(2) 0.56915(12) 0.45910(10) 0.0467(6) Uani 1 1 d . . .
H22 H 0.2611 0.6035 0.4762 0.056 Uiso 1 1 calc R . .
C23 C 0.1925(2) 0.51725(14) 0.49878(13) 0.0627(8) Uani 1 1 d . . .
H23 H 0.2183 0.5174 0.5423 0.075 Uiso 1 1 calc R . .
C24 C 0.1303(3) 0.46665(14) 0.47408(15) 0.0746(9) Uani 1 1 d . . .
H24 H 0.1157 0.4319 0.5004 0.090 Uiso 1 1 calc R . .
C25 C 0.0889(3) 0.46660(13) 0.41015(15) 0.0705(9) Uani 1 1 d . . .
H25 H 0.0453 0.4323 0.3935 0.085 Uiso 1 1 calc R . .
C26 C 0.1126(2) 0.51775(11) 0.37139(12) 0.0523(6) Uani 1 1 d . . .
H26 H 0.0834 0.5179 0.3285 0.063 Uiso 1 1 calc R . .
C27 C 0.1578(2) 0.61937(9) 0.05640(9) 0.0336(5) Uani 1 1 d . . .
C28 C 0.0690(2) 0.58748(10) 0.01844(10) 0.0425(5) Uani 1 1 d . . .
H28 H 0.0201 0.5560 0.0370 0.051 Uiso 1 1 calc R . .
C29 C 0.0533(2) 0.60263(11) -0.04687(11) 0.0507(6) Uani 1 1 d . . .
H29 H -0.0064 0.5816 -0.0721 0.061 Uiso 1 1 calc R . .
C30 C 0.1265(2) 0.64894(11) -0.07447(11) 0.0526(7) Uani 1 1 d . . .
H30 H 0.1165 0.6587 -0.1184 0.063 Uiso 1 1 calc R . .
C31 C 0.2145(2) 0.68102(11) -0.03724(10) 0.0517(7) Uani 1 1 d . . .
H31 H 0.2636 0.7123 -0.0560 0.062 Uiso 1 1 calc R . .
C32 C 0.2292(2) 0.66627(10) 0.02827(10) 0.0437(6) Uani 1 1 d . . .
H32 H 0.2875 0.6881 0.0535 0.052 Uiso 1 1 calc R . .
C33 C 0.0880(2) 0.53721(10) 0.16499(10) 0.0356(5) Uani 1 1 d . . .
C34 C -0.0427(2) 0.54294(11) 0.16470(11) 0.0500(6) Uani 1 1 d . . .
H34 H -0.0805 0.5790 0.1482 0.060 Uiso 1 1 calc R . .
C35 C -0.1170(2) 0.49423(13) 0.18927(13) 0.0623(8) Uani 1 1 d . . .
H35 H -0.2044 0.4979 0.1890 0.075 Uiso 1 1 calc R . .
C36 C -0.0612(3) 0.44099(13) 0.21379(12) 0.0603(8) Uani 1 1 d . . .
H36 H -0.1111 0.4091 0.2306 0.072 Uiso 1 1 calc R . .
C37 C 0.0677(3) 0.43445(11) 0.21372(10) 0.0492(6) Uani 1 1 d . . .
H37 H 0.1049 0.3981 0.2299 0.059 Uiso 1 1 calc R . .
C38 C 0.1423(2) 0.48275(9) 0.18913(9) 0.0380(5) Uani 1 1 d . . .
H38 H 0.2295 0.4784 0.1889 0.046 Uiso 1 1 calc R . .
C39 C 0.06101(19) 0.69283(9) 0.20774(9) 0.0336(5) Uani 1 1 d . . .
H39X H 0.0780 0.7213 0.2437 0.040 Uiso 1 1 calc R . .
H39Y H 0.0009 0.6618 0.2228 0.040 Uiso 1 1 calc R . .
C40 C 0.0029(2) 0.72928(9) 0.15209(9) 0.0335(5) Uani 1 1 d . . .
C41 C -0.1201(2) 0.71875(11) 0.13396(11) 0.0488(6) Uani 1 1 d . . .
H41 H -0.1666 0.6890 0.1567 0.059 Uiso 1 1 calc R . .
C42 C -0.1770(3) 0.75043(13) 0.08358(13) 0.0673(8) Uani 1 1 d . . .
H42 H -0.2610 0.7429 0.0730 0.081 Uiso 1 1 calc R . .
C43 C -0.1096(3) 0.79234(14) 0.04988(13) 0.0729(9) Uani 1 1 d . . .
H43 H -0.1477 0.8134 0.0153 0.088 Uiso 1 1 calc R . .
C44 C 0.0140(3) 0.80520(13) 0.06486(15) 0.0837(11) Uani 1 1 d . . .
H44 H 0.0591 0.8346 0.0409 0.100 Uiso 1 1 calc R . .
C45 C 0.0715(3) 0.77267(11) 0.11768(13) 0.0636(8) Uani 1 1 d . . .
H45 H 0.1550 0.7807 0.1289 0.076 Uiso 1 1 calc R . .
C46 C 0.43173(19) 0.56422(9) 0.10949(9) 0.0330(5) Uani 1 1 d . . .
H46X H 0.5148 0.5691 0.1289 0.040 Uiso 1 1 calc R . .
H46Y H 0.4292 0.5896 0.0702 0.040 Uiso 1 1 calc R . .
C47 C 0.4136(2) 0.49646(9) 0.09084(10) 0.0364(5) Uani 1 1 d . . .
C48 C 0.4651(3) 0.44898(11) 0.12769(12) 0.0588(7) Uani 1 1 d . . .
H48 H 0.5138 0.4584 0.1643 0.071 Uiso 1 1 calc R . .
C49 C 0.4441(3) 0.38576(13) 0.10992(17) 0.0860(11) Uani 1 1 d . . .
H49 H 0.4793 0.3534 0.1344 0.103 Uiso 1 1 calc R . .
C50 C 0.3714(4) 0.37271(15) 0.05635(19) 0.0940(13) Uani 1 1 d . . .
H50 H 0.3555 0.3311 0.0454 0.113 Uiso 1 1 calc R . .
C51 C 0.3222(3) 0.41887(14) 0.01883(16) 0.0767(9) Uani 1 1 d . . .
H51 H 0.2745 0.4091 -0.0180 0.092 Uiso 1 1 calc R . .
C52 C 0.3434(2) 0.48059(11) 0.03568(12) 0.0508(6) Uani 1 1 d . . .
H52 H 0.3101 0.5123 0.0096 0.061 Uiso 1 1 calc R . .
