#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060128.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_4060128
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            'C33 H35 N2 P Ti'
_chemical_formula_weight         538.50
_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                 97.86(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.998(1)
_cell_length_b                   25.879(2)
_cell_length_c                   12.215(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15.57
_cell_measurement_theta_min      10.45
_cell_volume                     2817.7(4)
_diffrn_ambient_temperature      180(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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7210
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        +/-2%
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Face-indexed analytical'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle prism fragment'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          0.36
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.940
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.009
_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          0.0681
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                5341
_reflns_number_total             6804
_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               4060128
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 0.09076(3) 0.318955(11) 0.27914(2) 0.02139(7) Uani 1 1 d . . .
P1 P 0.35562(4) 0.379547(15) 0.29250(3) 0.02133(9) Uani 1 1 d . . .
N1 N 0.32610(13) 0.31824(5) 0.28531(10) 0.0215(3) Uani 1 1 d . . .
N2 N 0.18294(13) 0.39598(5) 0.28693(10) 0.0225(3) Uani 1 1 d . . .
C1 C 0.0116(2) 0.29345(8) 0.09588(13) 0.0398(5) Uani 1 1 d . . .
H1 H 0.0800 0.2772 0.0568 0.048 Uiso 1 1 calc R . .
C2 C -0.0136(2) 0.34656(8) 0.10050(14) 0.0417(5) Uani 1 1 d . . .
H2 H 0.0345 0.3720 0.0645 0.050 Uiso 1 1 calc R . .
C3 C -0.12339(19) 0.35485(7) 0.16834(15) 0.0385(4) Uani 1 1 d . . .
H3 H -0.1606 0.3868 0.1861 0.046 Uiso 1 1 calc R . .
C4 C -0.16802(18) 0.30723(7) 0.20510(14) 0.0357(4) Uani 1 1 d . . .
H4 H -0.2407 0.3018 0.2512 0.043 Uiso 1 1 calc R . .
C5 C -0.08470(19) 0.26907(7) 0.16086(14) 0.0364(4) Uani 1 1 d . . .
H5 H -0.0917 0.2337 0.1724 0.044 Uiso 1 1 calc R . .
C6 C 0.46505(17) 0.40297(6) 0.41785(13) 0.0244(3) Uani 1 1 d . . .
C7 C 0.38947(19) 0.42171(6) 0.50081(13) 0.0310(4) Uani 1 1 d . . .
H7 H 0.2851 0.4214 0.4914 0.037 Uiso 1 1 calc R . .
C8 C 0.4677(2) 0.44102(7) 0.59771(14) 0.0361(4) Uani 1 1 d . . .
H8 H 0.4159 0.4536 0.6529 0.043 Uiso 1 1 calc R . .
C9 C 0.6225(2) 0.44156(6) 0.61232(14) 0.0357(4) Uani 1 1 d . . .
H9 H 0.6752 0.4555 0.6764 0.043 Uiso 1 1 calc R . .
C10 C 0.69874(19) 0.42144(7) 0.53185(14) 0.0377(4) Uani 1 1 d . . .
H10 H 0.8031 0.4208 0.5428 0.045 Uiso 1 1 calc R . .
C11 C 0.62159(18) 0.40217(6) 0.43495(14) 0.0320(4) Uani 1 1 d . . .
H11 H 0.6740 0.3886 0.3810 0.038 Uiso 1 1 calc R . .
C12 C 0.45156(16) 0.40206(6) 0.18104(13) 0.0251(3) Uani 1 1 d . . .
C13 C 0.54387(18) 0.44553(6) 0.18899(14) 0.0313(4) Uani 1 1 d . . .
H13 H 0.5603 0.4639 0.2550 0.038 Uiso 1 1 calc R . .
C14 C 0.6111(2) 0.46158(7) 0.09971(16) 0.0408(5) Uani 1 1 d . . .
H14 H 0.6729 0.4905 0.1059 0.049 Uiso 1 1 calc R . .
C15 C 0.5869(2) 0.43480(7) 0.00160(16) 0.0408(5) Uani 1 1 d . . .
H15 H 0.6328 0.4456 -0.0582 0.049 Uiso 1 1 calc R . .
C16 C 0.49447(19) 0.39196(7) -0.00840(14) 0.0357(4) Uani 1 1 d . . .
H16 H 0.4773 0.3742 -0.0751 0.043 Uiso 1 1 calc R . .
C17 C 0.42731(18) 0.37549(6) 0.08110(13) 0.0295(4) Uani 1 1 d . . .
H17 H 0.3657 0.3465 0.0743 0.035 Uiso 1 1 calc R . .
C18 C 0.43877(16) 0.27931(5) 0.29444(12) 0.0207(3) Uani 1 1 d . . .
C19 C 0.53184(17) 0.27020(6) 0.39256(12) 0.0265(3) Uani 1 1 d . . .
H19 H 0.5242 0.2910 0.4536 0.032 Uiso 1 1 calc R . .
C20 C 0.63638(18) 0.23041(6) 0.40092(13) 0.0284(4) Uani 1 1 d . . .
H20 H 0.6986 0.2253 0.4673 0.034 Uiso 1 1 calc R . .
C21 C 0.64964(17) 0.19822(6) 0.31217(13) 0.0258(3) Uani 1 1 d . . .
C22 C 0.55470(18) 0.20698(6) 0.21461(13) 0.0272(4) Uani 1 1 d . . .
H22 H 0.5609 0.1856 0.1542 0.033 Uiso 1 1 calc R . .
C23 C 0.45067(17) 0.24687(6) 0.20509(13) 0.0257(3) Uani 1 1 d . . .
H23 H 0.3885 0.2520 0.1386 0.031 Uiso 1 1 calc R . .
C24 C 0.76295(18) 0.15510(6) 0.32104(15) 0.0354(4) Uani 1 1 d . . .
H24X H 0.8206 0.1555 0.3932 0.053 Uiso 1 1 calc R . .
H24Y H 0.8286 0.1597 0.2661 0.053 Uiso 1 1 calc R . .
H24Z H 0.7119 0.1226 0.3094 0.053 Uiso 1 1 calc R . .
C25 C 0.11688(16) 0.44544(6) 0.26722(13) 0.0235(3) Uani 1 1 d . . .
C26 C 0.12813(17) 0.47419(6) 0.17219(13) 0.0280(4) Uani 1 1 d . . .
H26 H 0.1867 0.4620 0.1206 0.034 Uiso 1 1 calc R . .
C27 C 0.05254(18) 0.52103(6) 0.15367(14) 0.0324(4) Uani 1 1 d . . .
H27 H 0.0624 0.5396 0.0899 0.039 Uiso 1 1 calc R . .
C28 C -0.03679(18) 0.54064(6) 0.22749(15) 0.0322(4) Uani 1 1 d . . .
C29 C -0.04761(18) 0.51194(6) 0.32172(14) 0.0334(4) Uani 1 1 d . . .
H29 H -0.1068 0.5242 0.3729 0.040 Uiso 1 1 calc R . .
C30 C 0.02777(17) 0.46538(6) 0.34169(14) 0.0289(4) Uani 1 1 d . . .
H30 H 0.0185 0.4472 0.4060 0.035 Uiso 1 1 calc R . .
C31 C -0.1218(2) 0.59075(7) 0.20642(18) 0.0486(5) Uani 1 1 d . . .
H31X H -0.2275 0.5842 0.2014 0.073 Uiso 1 1 calc R . .
H31Y H -0.1000 0.6056 0.1384 0.073 Uiso 1 1 calc R . .
H31Z H -0.0918 0.6143 0.2661 0.073 Uiso 1 1 calc R . .
C32 C 0.13828(18) 0.24133(6) 0.33872(14) 0.0328(4) Uani 1 1 d . . .
H32X H 0.2105 0.2424 0.4042 0.049 Uiso 1 1 calc R . .
H32Y H 0.1779 0.2215 0.2829 0.049 Uiso 1 1 calc R . .
H32Z H 0.0475 0.2255 0.3555 0.049 Uiso 1 1 calc R . .
C33 C 0.00081(19) 0.33109(6) 0.42902(13) 0.0335(4) Uani 1 1 d . . .
H33X H 0.0813 0.3343 0.4889 0.050 Uiso 1 1 calc R . .
H33Y H -0.0615 0.3023 0.4425 0.050 Uiso 1 1 calc R . .
H33Z H -0.0580 0.3622 0.4234 0.050 Uiso 1 1 calc R . .
