#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180369 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/38/7203829.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_7203829
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 Nd'
_chemical_formula_weight         652.10
_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                 116.5880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2186(11)
_cell_length_b                   11.8892(7)
_cell_length_c                   19.2018(12)
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3515.2(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-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24924
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                3456
_reflns_number_total             4115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507351k.txt
_cod_data_source_block           niod
_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               7203829
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
Nd1 Nd 0.5000 0.665313(13) 0.7500 0.03809(6) Uani 1 2 d S . .
N1 N 0.46345(11) 0.47888(14) 0.68548(9) 0.0450(4) Uani 1 1 d . . .
C1 C 0.42452(15) 0.43700(19) 0.60455(12) 0.0514(5) Uani 1 1 d . . .
C2 C 0.5000 0.4182(2) 0.7500 0.0438(7) Uani 1 2 d S . .
C3 C 0.34219(18) 0.3674(2) 0.58253(16) 0.0769(8) Uani 1 1 d . . .
H3A H 0.3571 0.2966 0.6093 0.092 Uiso 1 1 calc R . .
H3B H 0.3145 0.3545 0.5273 0.092 Uiso 1 1 calc R . .
H3C H 0.3032 0.4074 0.5971 0.092 Uiso 1 1 calc R . .
C4 C 0.39839(19) 0.5419(2) 0.55491(13) 0.0708(8) Uani 1 1 d . . .
H4A H 0.3558 0.5825 0.5643 0.085 Uiso 1 1 calc R . .
H4B H 0.3743 0.5213 0.5009 0.085 Uiso 1 1 calc R . .
H4C H 0.4485 0.5886 0.5680 0.085 Uiso 1 1 calc R . .
C5 C 0.48958(19) 0.3733(3) 0.58512(16) 0.0758(8) Uani 1 1 d . . .
H5A H 0.5428 0.4151 0.6037 0.091 Uiso 1 1 calc R . .
H5B H 0.4659 0.3639 0.5297 0.091 Uiso 1 1 calc R . .
H5C H 0.5009 0.3008 0.6097 0.091 Uiso 1 1 calc R . .
C6 C 0.5000 0.2908(3) 0.7500 0.0626(9) Uani 1 2 d S . .
H6A H 0.5533 0.2638 0.7913 0.075 Uiso 0.50 1 calc PR . .
H6B H 0.4949 0.2638 0.7010 0.075 Uiso 0.50 1 calc PR . .
H6C H 0.4518 0.2638 0.7577 0.075 Uiso 0.50 1 calc PR . .
N2 N 0.50991(12) 0.80460(15) 0.84993(10) 0.0513(5) Uani 1 1 d . . .
N3 N 0.38441(11) 0.71439(15) 0.78713(10) 0.0482(4) Uani 1 1 d . . .
C7 C 0.57366(17) 0.8881(2) 0.90058(14) 0.0626(7) Uani 1 1 d . . .
C8 C 0.43071(15) 0.78815(18) 0.84267(12) 0.0476(5) Uani 1 1 d . . .
C9 C 0.29678(14) 0.6732(2) 0.76783(14) 0.0536(5) Uani 1 1 d . . .
C10 C 0.6032(2) 0.8695(3) 0.98712(15) 0.0858(9) Uani 1 1 d . . .
H10A H 0.5561 0.8853 0.9994 0.103 Uiso 1 1 calc R . .
H10B H 0.6510 0.9187 1.0165 0.103 Uiso 1 1 calc R . .
H10C H 0.6213 0.7928 1.0001 0.103 Uiso 1 1 calc R . .
C11 C 0.6525(2) 0.8712(3) 0.8862(2) 0.0968(11) Uani 1 1 d . . .
H11A H 0.6726 0.7951 0.8985 0.116 Uiso 1 1 calc R . .
H11B H 0.6978 0.9219 0.9185 0.116 Uiso 1 1 calc R . .
H11C H 0.6372 0.8860 0.8324 0.116 Uiso 1 1 calc R . .
C12 C 0.5422(3) 1.0095(2) 0.8785(2) 0.1040(11) Uani 1 1 d . . .
H12A H 0.5218 1.0196 0.8235 0.125 Uiso 1 1 calc R . .
H12B H 0.5894 1.0603 0.9062 0.125 Uiso 1 1 calc R . .
H12C H 0.4959 1.0244 0.8920 0.125 Uiso 1 1 calc R . .
C13 C 0.39544(19) 0.8450(2) 0.89314(16) 0.0730(8) Uani 1 1 d . . .
H13A H 0.4148 0.8052 0.9415 0.088 Uiso 1 1 calc R . .
H13B H 0.3331 0.8448 0.8667 0.088 Uiso 1 1 calc R . .
H13C H 0.4160 0.9212 0.9032 0.088 Uiso 1 1 calc R . .
C14 C 0.27861(18) 0.5860(3) 0.70447(17) 0.0776(8) Uani 1 1 d . . .
H14A H 0.2826 0.6207 0.6610 0.093 Uiso 1 1 calc R . .
H14B H 0.2213 0.5560 0.6878 0.093 Uiso 1 1 calc R . .
H14C H 0.3204 0.5264 0.7246 0.093 Uiso 1 1 calc R . .
C15 C 0.2899(2) 0.6139(3) 0.83537(18) 0.0874(9) Uani 1 1 d . . .
H15A H 0.3371 0.5617 0.8592 0.105 Uiso 1 1 calc R . .
H15B H 0.2358 0.5741 0.8162 0.105 Uiso 1 1 calc R . .
H15C H 0.2926 0.6686 0.8731 0.105 Uiso 1 1 calc R . .
C16 C 0.22677(17) 0.7636(3) 0.73324(18) 0.0847(9) Uani 1 1 d . . .
H16A H 0.2326 0.8165 0.7731 0.102 Uiso 1 1 calc R . .
H16B H 0.1705 0.7291 0.7127 0.102 Uiso 1 1 calc R . .
H16C H 0.2333 0.8021 0.6922 0.102 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'
Nd Nd -0.1943 3.0179 '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 Nd1 N3 152.62(9) 6_657 . ?
N3 Nd1 N1 97.14(6) 6_657 . ?
N3 Nd1 N1 107.39(6) . . ?
N3 Nd1 N1 107.39(6) 6_657 6_657 ?
N3 Nd1 N1 97.14(6) . 6_657 ?
N1 Nd1 N1 53.22(7) . 6_657 ?
N3 Nd1 N2 106.29(6) 6_657 . ?
N3 Nd1 N2 53.39(6) . . ?
N1 Nd1 N2 153.78(6) . . ?
N1 Nd1 N2 107.22(6) 6_657 . ?
N3 Nd1 N2 53.39(6) 6_657 6_657 ?
N3 Nd1 N2 106.29(6) . 6_657 ?
N1 Nd1 N2 107.22(6) . 6_657 ?
N1 Nd1 N2 153.78(6) 6_657 6_657 ?
N2 Nd1 N2 96.29(9) . 6_657 ?
C2 N1 C1 127.09(18) . . ?
C2 N1 Nd1 96.38(13) . . ?
C1 N1 Nd1 136.19(13) . . ?
N1 C1 C4 104.62(17) . . ?
N1 C1 C3 113.7(2) . . ?
C4 C1 C3 107.1(2) . . ?
N1 C1 C5 112.74(19) . . ?
C4 C1 C5 107.4(2) . . ?
C3 C1 C5 110.7(2) . . ?
N1 C2 N1 114.0(2) 6_657 . ?
N1 C2 C6 122.99(12) 6_657 . ?
N1 C2 C6 122.99(12) . . ?
N1 C2 Nd1 57.01(12) 6_657 . ?
N1 C2 Nd1 57.01(12) . . ?
C6 C2 Nd1 180.000(1) . . ?
C8 N2 C7 126.6(2) . . ?
C8 N2 Nd1 96.26(13) . . ?
C7 N2 Nd1 137.00(16) . . ?
C8 N3 C9 126.88(19) . . ?
C8 N3 Nd1 96.64(14) . . ?
C9 N3 Nd1 136.04(14) . . ?
N2 C7 C11 104.7(2) . . ?
N2 C7 C10 114.1(2) . . ?
C11 C7 C10 106.9(3) . . ?
N2 C7 C12 112.6(2) . . ?
C11 C7 C12 108.0(3) . . ?
C10 C7 C12 110.1(2) . . ?
N2 C8 N3 113.62(19) . . ?
N2 C8 C13 123.8(2) . . ?
N3 C8 C13 122.5(2) . . ?
N2 C8 Nd1 57.16(11) . . ?
N3 C8 Nd1 56.52(11) . . ?
C13 C8 Nd1 176.56(17) . . ?
N3 C9 C14 104.46(19) . . ?
N3 C9 C15 113.7(2) . . ?
C14 C9 C15 107.4(2) . . ?
N3 C9 C16 113.4(2) . . ?
C14 C9 C16 107.0(2) . . ?
C15 C9 C16 110.4(2) . . ?
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
Nd1 N3 2.4658(18) 6_657 ?
Nd1 N3 2.4658(18) . ?
Nd1 N1 2.4791(16) . ?
Nd1 N1 2.4791(16) 6_657 ?
Nd1 N2 2.4820(17) . ?
Nd1 N2 2.4820(17) 6_657 ?
N1 C2 1.324(2) . ?
N1 C1 1.476(3) . ?
C1 C4 1.511(3) . ?
C1 C3 1.529(3) . ?
C1 C5 1.531(3) . ?
C2 N1 1.324(2) 6_657 ?
C2 C6 1.516(4) . ?
N2 C8 1.322(3) . ?
N2 C7 1.477(3) . ?
N3 C8 1.334(3) . ?
N3 C9 1.467(3) . ?
C7 C11 1.516(4) . ?
C7 C10 1.521(4) . ?
C7 C12 1.533(4) . ?
C8 C13 1.514(3) . ?
C9 C14 1.520(3) . ?
C9 C15 1.527(4) . ?
C9 C16 1.527(3) . ?
