#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005935.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_7005935
loop_
_publ_author_name
'Liddle, Stephen T.'
'Arnold, Polly L.'
_publ_section_title
;
 Synthesis and characterisation of yttrium complexes supported by the
 beta-diketiminate ligand {ArNC(CH3)CHC(CH3)NAr}- (Ar =
 2,6-Pr(i)2C6H3).
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3305
_journal_page_last               3313
_journal_paper_doi               10.1039/b706971e
_journal_year                    2007
_chemical_formula_moiety         'C36.50 H53 I2 N2 O Y'
_chemical_formula_sum            'C36.5 H53 I2 N2 O Y'
_chemical_formula_weight         878.52
_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, Me from difmap'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.287(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9606(8)
_cell_length_b                   12.3187(7)
_cell_length_c                   21.1877(11)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.25
_cell_volume                     3815.3(4)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26393
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.2560
_exptl_absorpt_correction_T_min  0.2052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.59
_refine_diff_density_max         2.766
_refine_diff_density_min         -2.292
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+3.3389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                7219
_reflns_number_total             8706
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b706971e.txt
_cod_data_source_block           2
_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.

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_original_formula_sum        'C36.50 H53 I2 N2 O Y'
_cod_database_code               7005935
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
Y1 Y 1.229077(17) 0.45529(2) 0.878251(12) 0.01352(6) Uani 1 1 d . . .
I1 I 1.267571(13) 0.402397(16) 1.016156(9) 0.02402(6) Uani 1 1 d . A .
I2 I 1.109852(15) 0.35402(2) 0.764913(12) 0.04591(8) Uani 1 1 d . A .
N1 N 1.35714(15) 0.38586(17) 0.84921(11) 0.0147(5) Uani 1 1 d . A .
N2 N 1.30510(15) 0.61379(17) 0.87917(10) 0.0123(4) Uani 1 1 d . A .
C1 C 1.5233(2) 0.3540(3) 0.88478(17) 0.0297(7) Uani 1 1 d . A .
H1A H 1.5209 0.2941 0.9148 0.045 Uiso 1 1 calc R . .
H1B H 1.5780 0.3979 0.9008 0.045 Uiso 1 1 calc R . .
H1C H 1.5256 0.3245 0.8422 0.045 Uiso 1 1 calc R . .
C2 C 1.43906(19) 0.4238(2) 0.87934(13) 0.0179(6) Uani 1 1 d . . .
C3 C 1.45408(19) 0.5283(2) 0.90595(13) 0.0182(6) Uani 1 1 d . A .
H3 H 1.5132 0.5395 0.9323 0.022 Uiso 1 1 calc R . .
C4 C 1.39588(19) 0.6189(2) 0.89988(13) 0.0155(5) Uani 1 1 d . . .
C5 C 1.4422(2) 0.7270(2) 0.91694(15) 0.0256(7) Uani 1 1 d . A .
H5A H 1.4175 0.7803 0.8834 0.038 Uiso 1 1 calc R . .
H5B H 1.5082 0.7192 0.9200 0.038 Uiso 1 1 calc R . .
H5C H 1.4310 0.7519 0.9585 0.038 Uiso 1 1 calc R . .
C6 C 1.35434(19) 0.2875(2) 0.81110(14) 0.0202(6) Uani 1 1 d . . .
C7 C 1.3535(2) 0.2981(3) 0.74446(15) 0.0268(7) Uani 1 1 d . A .
C8 C 1.3445(3) 0.2034(3) 0.70725(17) 0.0420(9) Uani 1 1 d . . .
H8 H 1.3442 0.2083 0.6625 0.050 Uiso 1 1 calc R A .
C9 C 1.3362(3) 0.1034(3) 0.7341(2) 0.0493(11) Uani 1 1 d . A .
H9 H 1.3293 0.0404 0.7077 0.059 Uiso 1 1 calc R . .
C10 C 1.3379(3) 0.0938(3) 0.79901(19) 0.0405(9) Uani 1 1 d . . .
H10 H 1.3319 0.0242 0.8169 0.049 Uiso 1 1 calc R A .
C11 C 1.3482(2) 0.1855(2) 0.83905(15) 0.0268(7) Uani 1 1 d . A .
C12 C 1.3597(2) 0.4077(3) 0.71305(15) 0.0331(8) Uani 1 1 d . . .
H12 H 1.3364 0.4629 0.7402 0.040 Uiso 1 1 calc R A .
C13 C 1.4573(3) 0.4383(4) 0.7122(3) 0.0642(13) Uani 1 1 d . A .
H13A H 1.4842 0.3828 0.6888 0.096 Uiso 1 1 calc R . .
H13B H 1.4929 0.4434 0.7567 0.096 Uiso 1 1 calc R . .
H13C H 1.4581 0.5086 0.6907 0.096 Uiso 1 1 calc R . .
C14 C 1.2999(4) 0.4148(4) 0.6458(2) 0.0693(15) Uani 1 1 d . A .
H14A H 1.2980 0.4901 0.6306 0.104 Uiso 1 1 calc R . .
H14B H 1.2378 0.3908 0.6468 0.104 Uiso 1 1 calc R . .
H14C H 1.3251 0.3683 0.6164 0.104 Uiso 1 1 calc R . .
C15 C 1.3492(2) 0.1708(2) 0.91057(16) 0.0300(7) Uani 1 1 d . . .
H15 H 1.3667 0.2420 0.9325 0.036 Uiso 1 1 calc R A .
C16 C 1.2542(3) 0.1414(3) 0.9206(2) 0.0493(10) Uani 1 1 d . A .
H16A H 1.2102 0.1965 0.9003 0.074 Uiso 1 1 calc R . .
H16B H 1.2552 0.1382 0.9669 0.074 Uiso 1 1 calc R . .
H16C H 1.2363 0.0704 0.9010 0.074 Uiso 1 1 calc R . .
C17 C 1.4189(3) 0.0866(3) 0.9423(2) 0.0506(11) Uani 1 1 d . A .
H17A H 1.4224 0.0863 0.9890 0.076 Uiso 1 1 calc R . .
H17B H 1.4790 0.1046 0.9338 0.076 Uiso 1 1 calc R . .
H17C H 1.4001 0.0147 0.9246 0.076 Uiso 1 1 calc R . .
C18 C 1.25172(17) 0.7121(2) 0.86697(12) 0.0132(5) Uani 1 1 d . . .
C19 C 1.2202(2) 0.7436(2) 0.80209(13) 0.0188(6) Uani 1 1 d . A .
C20 C 1.1638(2) 0.8342(2) 0.78920(14) 0.0260(7) Uani 1 1 d . . .
H20 H 1.1425 0.8567 0.7457 0.031 Uiso 1 1 calc R A .
C21 C 1.1382(2) 0.8917(2) 0.83812(16) 0.0281(7) Uani 1 1 d . A .
H21 H 1.1001 0.9538 0.8283 0.034 Uiso 1 1 calc R . .
C22 C 1.1679(2) 0.8593(2) 0.90113(14) 0.0224(6) Uani 1 1 d . . .
H22 H 1.1489 0.8987 0.9345 0.027 Uiso 1 1 calc R A .
C23 C 1.22524(18) 0.7699(2) 0.91706(13) 0.0158(5) Uani 1 1 d . A .
C24 C 1.2472(2) 0.6818(3) 0.74695(13) 0.0258(7) Uani 1 1 d . . .
H24 H 1.2609 0.6056 0.7622 0.031 Uiso 1 1 calc R A .
C25 C 1.3333(3) 0.7268(4) 0.7309(2) 0.0588(12) Uani 1 1 d . A .
H25A H 1.3229 0.8020 0.7162 0.088 Uiso 1 1 calc R . .
H25B H 1.3503 0.6830 0.6967 0.088 Uiso 1 1 calc R . .
H25C H 1.3829 0.7246 0.7695 0.088 Uiso 1 1 calc R . .
C26 C 1.1709(3) 0.6760(4) 0.68651(16) 0.0471(10) Uani 1 1 d . A .
H26A H 1.1146 0.6503 0.6982 0.071 Uiso 1 1 calc R . .
H26B H 1.1885 0.6258 0.6554 0.071 Uiso 1 1 calc R . .
H26C H 1.1606 0.7484 0.6671 0.071 Uiso 1 1 calc R . .
C27 C 1.2553(2) 0.7399(2) 0.98822(13) 0.0198(6) Uani 1 1 d . . .
H27 H 1.3001 0.6788 0.9921 0.024 Uiso 1 1 calc R A .
C28 C 1.3022(2) 0.8357(2) 1.02812(15) 0.0296(7) Uani 1 1 d . A .
H28A H 1.3532 0.8614 1.0097 0.044 Uiso 1 1 calc R . .
H28B H 1.3254 0.8124 1.0728 0.044 Uiso 1 1 calc R . .
H28C H 1.2580 0.8947 1.0273 0.044 Uiso 1 1 calc R . .
C29 C 1.1736(2) 0.7020(3) 1.01577(15) 0.0311(7) Uani 1 1 d . A .
H29A H 1.1299 0.7618 1.0138 0.047 Uiso 1 1 calc R . .
H29B H 1.1951 0.6794 1.0608 0.047 Uiso 1 1 calc R . .
H29C H 1.1436 0.6406 0.9903 0.047 Uiso 1 1 calc R . .
O1 O 1.08646(13) 0.53186(15) 0.88531(9) 0.0194(4) Uani 0.40 1 d P A 1
C30 C 1.0236(2) 0.4635(3) 0.91216(16) 0.0314(7) Uani 0.40 1 d P A 1
H30A H 1.0396 0.4651 0.9600 0.038 Uiso 0.40 1 calc PR A 1
H30B H 1.0264 0.3874 0.8976 0.038 Uiso 0.40 1 calc PR A 1
C31 C 0.9303(2) 0.5096(4) 0.88783(19) 0.0472(10) Uani 0.40 1 d P A 1
H31A H 0.8973 0.4671 0.8504 0.057 Uiso 0.40 1 calc PR A 1
H31B H 0.8946 0.5073 0.9222 0.057 Uiso 0.40 1 calc PR A 1
C32 C 0.9416(5) 0.6178(7) 0.8693(5) 0.0267(17) Uani 0.40 1 d P A 1
H32A H 0.9490 0.6675 0.9068 0.032 Uiso 0.40 1 calc PR A 1
H32B H 0.8890 0.6420 0.8356 0.032 Uiso 0.40 1 calc PR A 1
C33 C 1.0325(2) 0.6121(2) 0.84195(16) 0.0281(7) Uani 0.40 1 d P A 1
H33A H 1.0198 0.5872 0.7965 0.034 Uiso 0.40 1 calc PR A 1
H33B H 1.0638 0.6833 0.8451 0.034 Uiso 0.40 1 calc PR A 1
O1A O 1.08646(13) 0.53186(15) 0.88531(9) 0.0194(4) Uani 0.60 1 d P A 2
C30A C 1.0236(2) 0.4635(3) 0.91216(16) 0.0314(7) Uani 0.60 1 d P A 2
H30C H 1.0396 0.4651 0.9600 0.038 Uiso 0.60 1 calc PR A 2
H30D H 1.0264 0.3874 0.8976 0.038 Uiso 0.60 1 calc PR A 2
C31A C 0.9303(2) 0.5096(4) 0.88783(19) 0.0472(10) Uani 0.60 1 d P A 2
H31C H 0.9116 0.5546 0.9215 0.057 Uiso 0.60 1 calc PR A 2
H31D H 0.8850 0.4507 0.8753 0.057 Uiso 0.60 1 calc PR A 2
C32A C 0.9372(4) 0.5774(5) 0.8304(3) 0.0335(13) Uani 0.60 1 d P A 2
H32C H 0.9209 0.5342 0.7901 0.040 Uiso 0.60 1 calc PR A 2
H32D H 0.8958 0.6409 0.8267 0.040 Uiso 0.60 1 calc PR A 2
C33A C 1.0325(2) 0.6121(2) 0.84195(16) 0.0281(7) Uani 0.60 1 d P A 2
H33C H 1.0394 0.6849 0.8622 0.034 Uiso 0.60 1 calc PR A 2
H33D H 1.0535 0.6157 0.8007 0.034 Uiso 0.60 1 calc PR A 2
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Y1 N1 82.94(8) . . ?
N2 Y1 O1 96.55(7) . . ?
N1 Y1 O1 168.34(7) . . ?
N2 Y1 I1 101.07(5) . . ?
N1 Y1 I1 100.73(5) . . ?
O1 Y1 I1 90.81(5) . . ?
N2 Y1 I2 126.14(5) . . ?
N1 Y1 I2 91.08(5) . . ?
O1 Y1 I2 79.79(5) . . ?
I1 Y1 I2 132.480(12) . . ?
C2 N1 C6 118.1(2) . . ?
C2 N1 Y1 118.20(17) . . ?
C6 N1 Y1 122.17(17) . . ?
C4 N2 C18 120.3(2) . . ?
C4 N2 Y1 121.21(17) . . ?
C18 N2 Y1 117.76(16) . . ?
N1 C2 C3 124.3(2) . . ?
N1 C2 C1 120.1(2) . . ?
C3 C2 C1 115.6(3) . . ?
C2 C3 C4 130.4(3) . . ?
N2 C4 C3 124.0(2) . . ?
N2 C4 C5 120.2(2) . . ?
C3 C4 C5 115.8(2) . . ?
C11 C6 C7 121.1(3) . . ?
C11 C6 N1 120.7(3) . . ?
C7 C6 N1 118.1(3) . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 C12 120.2(3) . . ?
C6 C7 C12 122.1(3) . . ?
C9 C8 C7 121.3(3) . . ?
C8 C9 C10 120.5(3) . . ?
C9 C10 C11 120.8(3) . . ?
C10 C11 C6 118.4(3) . . ?
C10 C11 C15 118.9(3) . . ?
C6 C11 C15 122.6(3) . . ?
C13 C12 C14 110.7(4) . . ?
C13 C12 C7 112.1(3) . . ?
C14 C12 C7 112.7(3) . . ?
C17 C15 C11 112.4(3) . . ?
C17 C15 C16 110.3(3) . . ?
C11 C15 C16 110.8(3) . . ?
C23 C18 C19 120.6(2) . . ?
C23 C18 N2 121.6(2) . . ?
C19 C18 N2 117.6(2) . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 C24 120.0(3) . . ?
C18 C19 C24 121.6(3) . . ?
C21 C20 C19 121.3(3) . . ?
C22 C21 C20 119.9(3) . . ?
C21 C22 C23 121.4(3) . . ?
C22 C23 C18 118.4(2) . . ?
C22 C23 C27 117.9(2) . . ?
C18 C23 C27 123.6(2) . . ?
C25 C24 C19 111.7(3) . . ?
C25 C24 C26 110.6(3) . . ?
C19 C24 C26 113.3(3) . . ?
C23 C27 C28 111.3(2) . . ?
C23 C27 C29 111.0(2) . . ?
C28 C27 C29 109.4(2) . . ?
C30 O1 C33 108.5(2) . . ?
C30 O1 Y1 117.21(16) . . ?
C33 O1 Y1 127.69(17) . . ?
O1 C30 C31 106.1(3) . . ?
C32 C31 C30 107.3(4) . . ?
C31 C32 C33 102.9(5) . . ?
O1 C33 C32 101.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N2 2.258(2) . ?
Y1 N1 2.298(2) . ?
Y1 O1 2.3665(19) . ?
Y1 I1 2.9287(3) . ?
Y1 I2 2.9464(3) . ?
N1 C2 1.340(4) . ?
N1 C6 1.451(3) . ?
N2 C4 1.337(3) . ?
N2 C18 1.444(3) . ?
C1 C2 1.510(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.510(4) . ?
C6 C11 1.401(4) . ?
C6 C7 1.415(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.517(5) . ?
C8 C9 1.373(6) . ?
C9 C10 1.375(6) . ?
C10 C11 1.401(4) . ?
C11 C15 1.523(5) . ?
C12 C13 1.512(6) . ?
C12 C14 1.516(5) . ?
C15 C17 1.523(5) . ?
C15 C16 1.524(5) . ?
C18 C23 1.403(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.519(4) . ?
C20 C21 1.376(5) . ?
C21 C22 1.374(4) . ?
C22 C23 1.392(4) . ?
C23 C27 1.524(4) . ?
C24 C25 1.505(5) . ?
C24 C26 1.525(4) . ?
C27 C28 1.532(4) . ?
C27 C29 1.535(4) . ?
O1 C30 1.464(4) . ?
O1 C33 1.469(3) . ?
C30 C31 1.493(5) . ?
C31 C32 1.410(9) . ?
C32 C33 1.589(8) . ?
