#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180369 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/38/7203826.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_7203826
loop_
_publ_author_name
'Päiväsaari, Jani'
'Dezelah, IV, Charles L.'
'Back, Dwayne'
'El-Kaderi, Hani M.'
'Heeg, Mary Jane'
'Putkonen, Matti'
'Niinistö, Lauri'
'Winter, Charles H.'
_publ_section_title
;
 Synthesis, structure and properties of volatile lanthanide complexes
 containing amidinate ligands: application for Er2O3 thin film growth
 by atomic layer deposition
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4224
_journal_paper_doi               10.1039/b507351k
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C30 H63 N6 Y'
_chemical_formula_weight         596.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.1940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2830(12)
_cell_length_b                   11.7794(9)
_cell_length_c                   19.1659(14)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    295(2)
_cell_volume                     3501.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_method       'SMART CCD'
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21855
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  0.7285
_exptl_absorpt_correction_T_min  0.7285
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboids
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0543P)²+1.4688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                2497
_reflns_number_total             4058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507351k.txt
_cod_data_source_block           yank
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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      C2/c
_cod_database_code               7203826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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 0.5000 0.33334(4) 0.7500 0.03805(18) Uani 1 2 d S . .
N1 N 0.46364(19) 0.5125(3) 0.68512(17) 0.0448(8) Uani 1 1 d . . .
C1 C 0.4248(3) 0.5571(3) 0.6052(2) 0.0523(10) Uani 1 1 d . . .
C2 C 0.3982(3) 0.4527(4) 0.5540(3) 0.0763(14) Uani 1 1 d . . .
H2A H 0.4485 0.4089 0.5625 0.092 Uiso 1 1 calc R . .
H2B H 0.3695 0.4754 0.5004 0.092 Uiso 1 1 calc R . .
H2C H 0.3598 0.4076 0.5665 0.092 Uiso 1 1 calc R . .
C3 C 0.4898(3) 0.6223(4) 0.5855(3) 0.0795(15) Uani 1 1 d . . .
H3A H 0.5013 0.6951 0.6107 0.095 Uiso 1 1 calc R . .
H3B H 0.4662 0.6328 0.5303 0.095 Uiso 1 1 calc R . .
H3C H 0.5425 0.5799 0.6033 0.095 Uiso 1 1 calc R . .
C4 C 0.3438(3) 0.6294(4) 0.5845(3) 0.0810(15) Uani 1 1 d . . .
H4A H 0.3053 0.5904 0.6002 0.097 Uiso 1 1 calc R . .
H4B H 0.3156 0.6419 0.5293 0.097 Uiso 1 1 calc R . .
H4C H 0.3599 0.7010 0.6109 0.097 Uiso 1 1 calc R . .
C5 C 0.5000 0.5735(4) 0.7500 0.0450(13) Uani 1 2 d S . .
C6 C 0.5000 0.7034(5) 0.7500 0.0664(18) Uani 1 2 d S . .
H6A H 0.5161 0.7305 0.7110 0.080 Uiso 0.50 1 calc PR . .
H6B H 0.5405 0.7305 0.8001 0.080 Uiso 0.50 1 calc PR . .
H6C H 0.4434 0.7305 0.7388 0.080 Uiso 0.50 1 calc PR . .
N2 N 0.5114(2) 0.1977(3) 0.8467(2) 0.0570(9) Uani 1 1 d . . .
N3 N 0.3860(2) 0.2890(3) 0.7831(2) 0.0538(9) Uani 1 1 d . . .
C7 C 0.5731(3) 0.1119(4) 0.8975(3) 0.0635(12) Uani 1 1 d . . .
C8 C 0.6517(4) 0.1257(5) 0.8827(4) 0.109(2) Uani 1 1 d . . .
H8A H 0.6356 0.1147 0.8284 0.131 Uiso 1 1 calc R . .
H8B H 0.6945 0.0705 0.9125 0.131 Uiso 1 1 calc R . .
H8C H 0.6750 0.2006 0.8977 0.131 Uiso 1 1 calc R . .
C9 C 0.6023(4) 0.1296(5) 0.9842(3) 0.0973(18) Uani 1 1 d . . .
H9A H 0.6244 0.2053 0.9983 0.117 Uiso 1 1 calc R . .
H9B H 0.6467 0.0758 1.0130 0.117 Uiso 1 1 calc R . .
H9C H 0.5542 0.1190 0.9959 0.117 Uiso 1 1 calc R . .
C10 C 0.5422(4) -0.0101(4) 0.8743(4) 0.117(2) Uani 1 1 d . . .
H10A H 0.4910 -0.0229 0.8809 0.141 Uiso 1 1 calc R . .
H10B H 0.5865 -0.0619 0.9065 0.141 Uiso 1 1 calc R . .
H10C H 0.5298 -0.0220 0.8208 0.141 Uiso 1 1 calc R . .
C11 C 0.4316(3) 0.2145(3) 0.8391(3) 0.0544(11) Uani 1 1 d . . .
C12 C 0.3972(3) 0.1568(4) 0.8911(3) 0.0826(15) Uani 1 1 d . . .
H12A H 0.4143 0.0785 0.8981 0.099 Uiso 1 1 calc R . .
H12B H 0.3354 0.1617 0.8672 0.099 Uiso 1 1 calc R . .
H12C H 0.4203 0.1941 0.9408 0.099 Uiso 1 1 calc R . .
C13 C 0.2990(2) 0.3303(4) 0.7653(2) 0.0565(10) Uani 1 1 d . . .
C14 C 0.2796(3) 0.4175(5) 0.7021(3) 0.0879(17) Uani 1 1 d . . .
H14A H 0.3187 0.4803 0.7224 0.105 Uiso 1 1 calc R . .
H14B H 0.2215 0.4440 0.6843 0.105 Uiso 1 1 calc R . .
H14C H 0.2864 0.3838 0.6596 0.105 Uiso 1 1 calc R . .
C15 C 0.2303(3) 0.2382(5) 0.7330(3) 0.0968(19) Uani 1 1 d . . .
H15A H 0.2370 0.1977 0.6925 0.116 Uiso 1 1 calc R . .
H15B H 0.1742 0.2724 0.7122 0.116 Uiso 1 1 calc R . .
H15C H 0.2365 0.1865 0.7738 0.116 Uiso 1 1 calc R . .
C16 C 0.2932(4) 0.3902(5) 0.8333(3) 0.0997(18) Uani 1 1 d . . .
H16A H 0.2990 0.3355 0.8724 0.120 Uiso 1 1 calc R . .
H16B H 0.2384 0.4276 0.8153 0.120 Uiso 1 1 calc R . .
H16C H 0.3386 0.4454 0.8549 0.120 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'
Y Y -2.7962 3.5667 '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
N3 Y1 N3 154.66(16) . 6_657 ?
N3 Y1 N2 105.41(12) . 6_657 ?
N3 Y1 N2 56.00(12) 6_657 6_657 ?
N3 Y1 N2 56.00(11) . . ?
N3 Y1 N2 105.41(12) 6_657 . ?
N2 Y1 N2 96.00(17) 6_657 . ?
N3 Y1 N1 96.52(11) . 6_657 ?
N3 Y1 N1 105.91(11) 6_657 6_657 ?
N2 Y1 N1 155.20(11) 6_657 6_657 ?
N2 Y1 N1 105.95(11) . 6_657 ?
N3 Y1 N1 105.91(11) . . ?
N3 Y1 N1 96.52(11) 6_657 . ?
N2 Y1 N1 105.95(11) 6_657 . ?
N2 Y1 N1 155.20(11) . . ?
N1 Y1 N1 55.84(15) 6_657 . ?
C5 N1 C1 126.2(3) . . ?
C5 N1 Y1 94.8(3) . . ?
C1 N1 Y1 138.7(3) . . ?
N1 C1 C2 104.7(3) . . ?
N1 C1 C4 114.4(4) . . ?
C2 C1 C4 107.6(4) . . ?
N1 C1 C3 112.7(3) . . ?
C2 C1 C3 107.0(4) . . ?
C4 C1 C3 109.9(4) . . ?
N1 C5 N1 114.6(5) . 6_657 ?
N1 C5 C6 122.7(2) . . ?
N1 C5 C6 122.7(2) 6_657 . ?
C11 N2 C7 125.6(4) . . ?
C11 N2 Y1 95.1(2) . . ?
C7 N2 Y1 139.1(3) . . ?
C11 N3 C13 125.6(4) . . ?
C11 N3 Y1 95.4(2) . . ?
C13 N3 Y1 138.4(3) . . ?
N2 C7 C8 104.4(4) . . ?
N2 C7 C9 114.8(4) . . ?
C8 C7 C9 107.3(4) . . ?
N2 C7 C10 113.1(4) . . ?
C8 C7 C10 105.9(5) . . ?
C9 C7 C10 110.6(4) . . ?
N2 C11 N3 113.5(4) . . ?
N2 C11 C12 122.9(4) . . ?
N3 C11 C12 123.6(4) . . ?
N3 C13 C14 104.7(3) . . ?
N3 C13 C15 113.1(4) . . ?
C14 C13 C15 107.5(4) . . ?
N3 C13 C16 113.7(4) . . ?
C14 C13 C16 107.2(4) . . ?
C15 C13 C16 110.2(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 N3 2.379(3) . ?
Y1 N3 2.379(3) 6_657 ?
Y1 N2 2.388(3) 6_657 ?
Y1 N2 2.388(3) . ?
Y1 N1 2.389(3) 6_657 ?
Y1 N1 2.389(3) . ?
N1 C5 1.329(4) . ?
N1 C1 1.471(5) . ?
C1 C2 1.513(6) . ?
C1 C4 1.533(6) . ?
C1 C3 1.539(6) . ?
C5 N1 1.329(4) 6_657 ?
C5 C6 1.530(8) . ?
N2 C11 1.336(5) . ?
N2 C7 1.480(5) . ?
N3 C11 1.341(5) . ?
N3 C13 1.469(5) . ?
C7 C8 1.515(7) . ?
C7 C9 1.522(7) . ?
C7 C10 1.529(7) . ?
C11 C12 1.527(6) . ?
C13 C14 1.508(6) . ?
C13 C15 1.523(6) . ?
C13 C16 1.523(6) . ?
