#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036206.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_7036206
loop_
_publ_author_name
'Tolpygin, Aleksei O.'
'Glukhova, Tatyana A.'
'Cherkasov, Anton V.'
'Fukin, Georgy K.'
'Aleksanyan, Diana V.'
'Cui, Dongmei'
'Trifonov, Alexander A.'
_publ_section_title
;
 Bis(alkyl) rare-earth complexes supported by a new tridentate amidinate
 ligand with a pendant diphenylphosphine oxide group. Synthesis,
 structures and catalytic activity in isoprene polymerization.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16465
_journal_page_last               16474
_journal_paper_doi               10.1039/c5dt02570b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C31 H33 N2 O P'
_chemical_formula_weight         480.56
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3655(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.42698(18)
_cell_length_b                   18.0000(2)
_cell_length_c                   10.28031(15)
_cell_measurement_reflns_used    15734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5435
_cell_measurement_theta_min      3.0333
_cell_volume                     2607.72(6)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45921
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.6919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                5112
_reflns_number_total             6265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02570b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036206--7036209.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7036206
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
P1 P 0.06962(2) 0.630832(17) 0.82848(3) 0.01595(9) Uani 1 1 d .
O1 O 0.10667(6) 0.68251(5) 0.73749(9) 0.0214(2) Uani 1 1 d .
N1 N 0.18145(7) 0.54267(6) 0.67195(11) 0.0173(2) Uani 1 1 d .
H1 H 0.1805(12) 0.5908(11) 0.6815(17) 0.036(5) Uiso 1 1 d .
N2 N 0.27304(7) 0.44013(6) 0.66361(11) 0.0186(2) Uani 1 1 d .
C1 C 0.26713(9) 0.51113(7) 0.66303(12) 0.0164(2) Uani 1 1 d .
C2 C 0.34417(9) 0.57055(7) 0.66094(13) 0.0188(3) Uani 1 1 d .
C3 C 0.36622(11) 0.60996(9) 0.79694(15) 0.0316(3) Uani 1 1 d .
H3A H 0.4186 0.6451 0.7999 0.047 Uiso 1 1 calc R
H3B H 0.3843 0.5730 0.8679 0.047 Uiso 1 1 calc R
H3C H 0.3098 0.6369 0.8097 0.047 Uiso 1 1 calc R
C4 C 0.43648(10) 0.53791(8) 0.63529(17) 0.0300(3) Uani 1 1 d .
H4A H 0.4825 0.5779 0.6350 0.045 Uiso 1 1 calc R
H4B H 0.4237 0.5127 0.5488 0.045 Uiso 1 1 calc R
H4C H 0.4624 0.5022 0.7057 0.045 Uiso 1 1 calc R
C5 C 0.30731(10) 0.62826(8) 0.55173(15) 0.0269(3) Uani 1 1 d .
H5A H 0.3579 0.6638 0.5468 0.040 Uiso 1 1 calc R
H5B H 0.2531 0.6548 0.5730 0.040 Uiso 1 1 calc R
H5C H 0.2874 0.6030 0.4658 0.040 Uiso 1 1 calc R
C6 C 0.09599(8) 0.50633(7) 0.67904(12) 0.0157(2) Uani 1 1 d .
C7 C 0.06872(9) 0.43858(7) 0.61574(12) 0.0189(3) Uani 1 1 d .
H7A H 0.1097 0.4140 0.5686 0.023 Uiso 1 1 calc R
C8 C -0.01821(9) 0.40709(7) 0.62166(13) 0.0209(3) Uani 1 1 d .
H8A H -0.0361 0.3609 0.5788 0.025 Uiso 1 1 calc R
C9 C -0.07938(9) 0.44240(8) 0.68954(13) 0.0211(3) Uani 1 1 d .
H9A H -0.1387 0.4205 0.6931 0.025 Uiso 1 1 calc R
C10 C -0.05335(9) 0.50975(7) 0.75204(12) 0.0187(3) Uani 1 1 d .
H10A H -0.0956 0.5341 0.7974 0.022 Uiso 1 1 calc R
C11 C 0.03444(8) 0.54248(7) 0.74934(12) 0.0160(2) Uani 1 1 d .
C12 C 0.15837(9) 0.61140(7) 0.97781(12) 0.0175(2) Uani 1 1 d .
C13 C 0.18857(9) 0.67008(8) 1.06657(13) 0.0230(3) Uani 1 1 d .
H13A H 0.1566 0.7165 1.0539 0.028 Uiso 1 1 calc R
C14 C 0.26521(10) 0.66045(8) 1.17299(14) 0.0267(3) Uani 1 1 d .
H14A H 0.2858 0.7005 1.2324 0.032 Uiso 1 1 calc R
C15 C 0.31178(9) 0.59246(8) 1.19288(13) 0.0252(3) Uani 1 1 d .
H15A H 0.3648 0.5864 1.2649 0.030 Uiso 1 1 calc R
C16 C 0.28088(10) 0.53352(8) 1.10769(13) 0.0230(3) Uani 1 1 d .
H16A H 0.3118 0.4868 1.1225 0.028 Uiso 1 1 calc R
C17 C 0.20440(9) 0.54291(7) 1.00037(13) 0.0201(3) Uani 1 1 d .
H17A H 0.1835 0.5024 0.9422 0.024 Uiso 1 1 calc R
C18 C -0.03219(9) 0.66641(7) 0.88343(12) 0.0179(2) Uani 1 1 d .
C19 C -0.08469(9) 0.72344(7) 0.81074(13) 0.0214(3) Uani 1 1 d .
H19A H -0.0645 0.7448 0.7369 0.026 Uiso 1 1 calc R
C20 C -0.16680(10) 0.74908(8) 0.84668(15) 0.0259(3) Uani 1 1 d .
H20A H -0.2021 0.7884 0.7980 0.031 Uiso 1 1 calc R
C21 C -0.19722(10) 0.71736(8) 0.95350(14) 0.0248(3) Uani 1 1 d .
H21A H -0.2540 0.7343 0.9765 0.030 Uiso 1 1 calc R
C22 C -0.14454(10) 0.66083(8) 1.02685(13) 0.0224(3) Uani 1 1 d .
H22A H -0.1652 0.6394 1.1002 0.027 Uiso 1 1 calc R
C23 C -0.06179(9) 0.63571(7) 0.99314(13) 0.0207(3) Uani 1 1 d .
H23A H -0.0253 0.5978 1.0443 0.025 Uiso 1 1 calc R
C24 C 0.34741(9) 0.39396(7) 0.64533(13) 0.0189(3) Uani 1 1 d .
C25 C 0.40983(9) 0.36314(7) 0.75637(14) 0.0230(3) Uani 1 1 d .
C26 C 0.47704(10) 0.31141(8) 0.73445(17) 0.0291(3) Uani 1 1 d .
H26A H 0.5200 0.2906 0.8086 0.035 Uiso 1 1 calc R
C27 C 0.48238(10) 0.28990(8) 0.60718(17) 0.0310(3) Uani 1 1 d .
H27A H 0.5293 0.2553 0.5942 0.037 Uiso 1 1 calc R
C28 C 0.41894(10) 0.31911(7) 0.49845(16) 0.0273(3) Uani 1 1 d .
H28A H 0.4221 0.3036 0.4112 0.033 Uiso 1 1 calc R
C29 C 0.35075(9) 0.37078(7) 0.51545(14) 0.0218(3) Uani 1 1 d .
C30 C 0.40468(11) 0.38757(9) 0.89492(15) 0.0310(3) Uani 1 1 d .
H30A H 0.4446 0.3551 0.9603 0.046 Uiso 1 1 calc R
H30B H 0.3389 0.3846 0.9054 0.046 Uiso 1 1 calc R
H30C H 0.4272 0.4389 0.9091 0.046 Uiso 1 1 calc R
C31 C 0.28079(11) 0.40147(8) 0.39737(14) 0.0280(3) Uani 1 1 d .
H31A H 0.2918 0.3785 0.3155 0.042 Uiso 1 1 calc R
H31B H 0.2890 0.4554 0.3929 0.042 Uiso 1 1 calc R
H31C H 0.2161 0.3904 0.4069 0.042 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 P1 C18 113.55(6)
O1 P1 C11 111.63(5)
C18 P1 C11 106.53(6)
O1 P1 C12 111.58(6)
C18 P1 C12 106.20(6)
C11 P1 C12 106.92(6)
C1 N1 C6 128.11(11)
C1 N2 C24 130.04(11)
N2 C1 N1 118.00(11)
N2 C1 C2 130.02(11)
N1 C1 C2 111.90(10)
C4 C2 C5 108.14(11)
C4 C2 C3 108.39(12)
C5 C2 C3 108.88(12)
C4 C2 C1 113.07(11)
C5 C2 C1 109.88(10)
C3 C2 C1 108.39(10)
C7 C6 N1 122.81(11)
C7 C6 C11 119.54(11)
N1 C6 C11 117.59(11)
C8 C7 C6 120.13(12)
C7 C8 C9 120.74(12)
C10 C9 C8 119.64(12)
C9 C10 C11 120.97(12)
C10 C11 C6 118.96(11)
C10 C11 P1 121.87(9)
C6 C11 P1 119.13(9)
C17 C12 C13 119.11(12)
C17 C12 P1 122.44(10)
C13 C12 P1 118.10(10)
C14 C13 C12 120.14(13)
C13 C14 C15 120.24(13)
C16 C15 C14 120.05(12)
C15 C16 C17 120.00(13)
C16 C17 C12 120.43(12)
C19 C18 C23 119.81(12)
C19 C18 P1 118.67(10)
C23 C18 P1 121.44(10)
C20 C19 C18 119.81(12)
C21 C20 C19 120.26(13)
C20 C21 C22 120.03(12)
C23 C22 C21 120.14(12)
C22 C23 C18 119.92(12)
N2 C24 C25 120.02(12)
N2 C24 C29 119.02(11)
C25 C24 C29 120.38(12)
C26 C25 C24 118.52(13)
C26 C25 C30 121.54(13)
C24 C25 C30 119.92(12)
C27 C26 C25 121.38(14)
C26 C27 C28 119.71(13)
C27 C28 C29 120.94(14)
C28 C29 C24 119.03(13)
C28 C29 C31 120.88(13)
C24 C29 C31 120.09(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 O1 1.4966(9)
P1 C18 1.8005(13)
P1 C11 1.8088(13)
P1 C12 1.8101(13)
N1 C1 1.3810(16)
N1 C6 1.4113(15)
N2 C1 1.2808(16)
N2 C24 1.4012(16)
C1 C2 1.5460(17)
C2 C4 1.5292(18)
C2 C5 1.5384(18)
C2 C3 1.5391(19)
C6 C7 1.3985(18)
C6 C11 1.4174(17)
C7 C8 1.3895(18)
C8 C9 1.3906(19)
C9 C10 1.3856(19)
C10 C11 1.4025(17)
C12 C17 1.3960(18)
C12 C13 1.4028(18)
C13 C14 1.3898(19)
C14 C15 1.390(2)
C15 C16 1.387(2)
C16 C17 1.3934(18)
C18 C19 1.3942(17)
C18 C23 1.4022(18)
C19 C20 1.3929(18)
C20 C21 1.390(2)
C21 C22 1.392(2)
C22 C23 1.3881(18)
C24 C25 1.4077(18)
C24 C29 1.4096(19)
C25 C26 1.397(2)
C25 C30 1.508(2)
C26 C27 1.382(2)
C27 C28 1.388(2)
C28 C29 1.3917(18)
C29 C31 1.508(2)
