#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003965.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_7003965
loop_
_publ_author_name
'Tardif, Olivier'
'Kaita, Shojiro'
_publ_section_title
;
 Generation of cationic indenyl silylamide gadolinium and scandium
 complexes [(Ind)Ln{N(SiMe3)2}]+[B(C6F5)4]− and their reactivity
 for 1,3-butadiene polymerization
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2531
_journal_page_last               2533
_journal_paper_doi               10.1039/b801707g
_journal_year                    2008
_chemical_formula_moiety         'C26 H36 Gd N Si2'
_chemical_formula_sum            'C26 H36 Gd N Si2'
_chemical_formula_weight         575.99
_chemical_name_common            (IndMe)2GdN
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.161(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0223(11)
_cell_length_b                   15.5294(15)
_cell_length_c                   15.0108(14)
_cell_measurement_reflns_used    11619
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.9807
_cell_measurement_theta_min      3.2532
_cell_volume                     2568.9(4)
_computing_cell_refinement       'CrystalClear SM'
_computing_data_collection       'CrystalClear SM (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear SM'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD detector'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39568
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_T_max  0.4602
_exptl_absorpt_correction_T_min  0.1968
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   NUMABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0168P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                6459
_reflns_number_total             7435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801707g.txt
_cod_data_source_block           compound2
_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 'Numerical' changed to
'numerical' 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      P21/n
_cod_database_code               7003965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Gd1 Gd 0.110563(8) 0.211978(5) 0.676582(6) 0.01119(4) Uani 1 1 d . . .
N1 N -0.07221(15) 0.27618(9) 0.68047(11) 0.0148(3) Uani 1 1 d . . .
Si1 Si -0.11167(5) 0.38041(3) 0.70313(4) 0.01767(11) Uani 1 1 d . . .
Si2 Si -0.17084(5) 0.19292(3) 0.66488(4) 0.01606(11) Uani 1 1 d . . .
C1 C 0.3743(2) 0.33742(13) 0.76878(15) 0.0302(5) Uani 1 1 d . . .
H1A H 0.4441 0.3349 0.8102 0.045 Uiso 1 1 calc R . .
H1B H 0.3373 0.3947 0.7714 0.045 Uiso 1 1 calc R . .
H1C H 0.4014 0.3262 0.7081 0.045 Uiso 1 1 calc R . .
C2 C 0.2826(2) 0.27063(12) 0.79430(14) 0.0201(4) Uani 1 1 d . . .
C3 C 0.1688(2) 0.28705(11) 0.83129(14) 0.0192(4) Uani 1 1 d . . .
H3 H 0.1332 0.3423 0.8385 0.023 Uiso 1 1 calc R . .
C4 C 0.1154(2) 0.20735(11) 0.85610(13) 0.0163(4) Uani 1 1 d . . .
C5 C 0.00516(19) 0.18416(13) 0.89711(13) 0.0208(4) Uani 1 1 d . . .
H5 H -0.0516 0.2273 0.9130 0.025 Uiso 1 1 calc R . .
C6 C -0.01872(19) 0.09957(13) 0.91348(12) 0.0214(4) Uani 1 1 d . . .
H6 H -0.0917 0.0843 0.9421 0.026 Uiso 1 1 calc R . .
C7 C 0.06324(19) 0.03409(13) 0.88866(13) 0.0220(4) Uani 1 1 d . . .
H7 H 0.0443 -0.0243 0.9012 0.026 Uiso 1 1 calc R . .
C8 C 0.16892(19) 0.05309(12) 0.84711(12) 0.0198(4) Uani 1 1 d . . .
H8 H 0.2222 0.0083 0.8298 0.024 Uiso 1 1 calc R . .
C9 C 0.19861(17) 0.14047(12) 0.83003(12) 0.0151(4) Uani 1 1 d . . .
C10 C 0.29954(18) 0.18069(12) 0.78999(13) 0.0185(4) Uani 1 1 d . . .
H10 H 0.3668 0.1520 0.7647 0.022 Uiso 1 1 calc R . .
C11 C 0.0362(2) 0.33896(15) 0.46881(14) 0.0310(5) Uani 1 1 d . . .
H11A H 0.0295 0.3349 0.4037 0.047 Uiso 1 1 calc R . .
H11B H 0.0685 0.3956 0.4856 0.047 Uiso 1 1 calc R . .
H11C H -0.0441 0.3314 0.4945 0.047 Uiso 1 1 calc R . .
C12 C 0.12072(19) 0.26952(14) 0.50368(13) 0.0203(4) Uani 1 1 d . . .
C13 C 0.23579(19) 0.28311(11) 0.54265(14) 0.0188(4) Uani 1 1 d . . .
H13 H 0.2702 0.3374 0.5576 0.023 Uiso 1 1 calc R . .
C14 C 0.29279(19) 0.20070(12) 0.55618(13) 0.0167(4) Uani 1 1 d . . .
C15 C 0.41047(18) 0.17506(13) 0.58399(13) 0.0217(4) Uani 1 1 d . . .
H15 H 0.4700 0.2171 0.5993 0.026 Uiso 1 1 calc R . .
C16 C 0.43822(19) 0.08932(13) 0.58879(13) 0.0250(5) Uani 1 1 d . . .
H16 H 0.5178 0.0720 0.6063 0.030 Uiso 1 1 calc R . .
C17 C 0.3496(2) 0.02618(13) 0.56794(13) 0.0273(5) Uani 1 1 d . . .
H17 H 0.3703 -0.0330 0.5735 0.033 Uiso 1 1 calc R . .
C18 C 0.2348(2) 0.04828(12) 0.53993(13) 0.0227(4) Uani 1 1 d . . .
H18 H 0.1761 0.0050 0.5269 0.027 Uiso 1 1 calc R . .
C19 C 0.20448(18) 0.13654(12) 0.53059(12) 0.0168(4) Uani 1 1 d . . .
C20 C 0.09881(19) 0.18013(13) 0.49973(12) 0.0198(4) Uani 1 1 d . . .
H20 H 0.0255 0.1536 0.4797 0.024 Uiso 1 1 calc R . .
C21 C 0.0207(2) 0.45354(12) 0.68516(14) 0.0267(5) Uani 1 1 d . . .
H21A H 0.0873 0.4377 0.7262 0.040 Uiso 1 1 calc R . .
H21B H -0.0035 0.5132 0.6962 0.040 Uiso 1 1 calc R . .
H21C H 0.0476 0.4479 0.6236 0.040 Uiso 1 1 calc R . .
C22 C -0.1588(2) 0.39615(13) 0.82139(13) 0.0276(5) Uani 1 1 d . . .
H22A H -0.2278 0.3585 0.8338 0.041 Uiso 1 1 calc R . .
H22B H -0.1823 0.4563 0.8303 0.041 Uiso 1 1 calc R . .
H22C H -0.0908 0.3818 0.8618 0.041 Uiso 1 1 calc R . .
C23 C -0.2412(2) 0.41989(15) 0.63141(16) 0.0367(6) Uani 1 1 d . . .
H23A H -0.2192 0.4163 0.5686 0.055 Uiso 1 1 calc R . .
H23B H -0.2593 0.4799 0.6466 0.055 Uiso 1 1 calc R . .
H23C H -0.3129 0.3842 0.6416 0.055 Uiso 1 1 calc R . .
C24 C -0.28924(19) 0.18205(14) 0.75185(14) 0.0254(5) Uani 1 1 d . . .
H24A H -0.2499 0.1781 0.8108 0.038 Uiso 1 1 calc R . .
H24B H -0.3371 0.1299 0.7405 0.038 Uiso 1 1 calc R . .
H24C H -0.3427 0.2324 0.7498 0.038 Uiso 1 1 calc R . .
C25 C -0.2485(2) 0.19211(14) 0.55303(14) 0.0263(5) Uani 1 1 d . . .
H25A H -0.2998 0.2434 0.5468 0.039 Uiso 1 1 calc R . .
H25B H -0.2989 0.1403 0.5473 0.039 Uiso 1 1 calc R . .
H25C H -0.1875 0.1922 0.5064 0.039 Uiso 1 1 calc R . .
C26 C -0.07634(17) 0.08967(11) 0.67151(13) 0.0189(4) Uani 1 1 d . . .
H26A H -0.0137 0.0913 0.6261 0.028 Uiso 1 1 calc R . .
H26B H -0.1292 0.0398 0.6610 0.028 Uiso 1 1 calc R . .
H26C H -0.0378 0.0851 0.7307 0.028 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'
Gd Gd -0.1653 3.9035 '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'
Si Si 0.0817 0.0704 '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
N1 Gd1 C3 89.05(6) . . ?
N1 Gd1 C4 89.17(6) . . ?
C3 Gd1 C4 30.78(6) . . ?
N1 Gd1 C13 108.05(6) . . ?
C3 Gd1 C13 110.64(7) . . ?
C4 Gd1 C13 139.10(7) . . ?
N1 Gd1 C20 94.68(6) . . ?
C3 Gd1 C20 160.46(6) . . ?
C4 Gd1 C20 167.81(6) . . ?
C13 Gd1 C20 50.03(6) . . ?
N1 Gd1 C10 137.84(6) . . ?
C3 Gd1 C10 50.36(6) . . ?
C4 Gd1 C10 50.73(6) . . ?
C13 Gd1 C10 98.24(6) . . ?
C20 Gd1 C10 127.31(6) . . ?
N1 Gd1 C19 124.73(6) . . ?
C3 Gd1 C19 143.60(6) . . ?
C4 Gd1 C19 142.86(6) . . ?
C13 Gd1 C19 50.55(6) . . ?
C20 Gd1 C19 30.37(6) . . ?
C10 Gd1 C19 97.43(6) . . ?
N1 Gd1 C9 117.62(6) . . ?
C3 Gd1 C9 50.57(6) . . ?
C4 Gd1 C9 30.95(5) . . ?
C13 Gd1 C9 128.27(6) . . ?
C20 Gd1 C9 140.10(6) . . ?
C10 Gd1 C9 30.34(5) . . ?
C19 Gd1 C9 111.91(6) . . ?
N1 Gd1 C2 116.57(6) . . ?
C3 Gd1 C2 30.23(6) . . ?
C4 Gd1 C2 50.25(6) . . ?
C13 Gd1 C2 89.23(7) . . ?
C20 Gd1 C2 135.89(6) . . ?
C10 Gd1 C2 30.12(6) . . ?
C19 Gd1 C2 113.40(6) . . ?
C9 Gd1 C2 49.81(6) . . ?
N1 Gd1 C14 135.70(6) . . ?
C3 Gd1 C14 115.91(7) . . ?
C4 Gd1 C14 131.23(6) . . ?
C13 Gd1 C14 30.69(5) . . ?
C20 Gd1 C14 50.20(6) . . ?
C10 Gd1 C14 80.68(6) . . ?
C19 Gd1 C14 30.66(6) . . ?
C9 Gd1 C14 106.23(6) . . ?
C2 Gd1 C14 86.51(7) . . ?
N1 Gd1 C12 86.22(6) . . ?
C3 Gd1 C12 131.81(6) . . ?
C4 Gd1 C12 162.21(6) . . ?
C13 Gd1 C12 29.81(6) . . ?
C20 Gd1 C12 29.97(6) . . ?
C10 Gd1 C12 127.33(6) . . ?
C19 Gd1 C12 49.71(6) . . ?
C9 Gd1 C12 155.78(6) . . ?
C2 Gd1 C12 117.57(6) . . ?
C14 Gd1 C12 49.64(6) . . ?
N1 Gd1 Si2 32.11(4) . . ?
C3 Gd1 Si2 108.19(5) . . ?
C4 Gd1 Si2 93.06(5) . . ?
C13 Gd1 Si2 121.36(5) . . ?
C20 Gd1 Si2 84.23(5) . . ?
C10 Gd1 Si2 140.39(4) . . ?
C19 Gd1 Si2 108.03(4) . . ?
C9 Gd1 Si2 110.29(4) . . ?
C2 Gd1 Si2 138.38(5) . . ?
C14 Gd1 Si2 134.43(5) . . ?
C12 Gd1 Si2 92.13(5) . . ?
Si2 N1 Si1 125.54(10) . . ?
Si2 N1 Gd1 103.27(7) . . ?
Si1 N1 Gd1 130.95(9) . . ?
N1 Si1 C21 110.05(9) . . ?
N1 Si1 C23 112.88(10) . . ?
C21 Si1 C23 107.80(11) . . ?
N1 Si1 C22 112.80(9) . . ?
C21 Si1 C22 106.78(10) . . ?
C23 Si1 C22 106.19(11) . . ?
N1 Si2 C25 114.09(9) . . ?
N1 Si2 C24 115.15(9) . . ?
C25 Si2 C24 108.22(10) . . ?
N1 Si2 C26 106.49(8) . . ?
C25 Si2 C26 106.25(9) . . ?
C24 Si2 C26 105.94(9) . . ?
C25 Si2 Gd1 119.23(7) . . ?
C24 Si2 Gd1 132.55(7) . . ?
C26 Si2 Gd1 62.40(6) . . ?
C3 C2 C10 108.52(17) . . ?
C3 C2 C1 125.84(19) . . ?
C10 C2 C1 125.5(2) . . ?
C3 C2 Gd1 72.62(12) . . ?
C10 C2 Gd1 74.34(11) . . ?
C1 C2 Gd1 121.91(13) . . ?
C2 C3 C4 108.80(17) . . ?
C2 C3 Gd1 77.14(12) . . ?
C4 C3 Gd1 75.77(11) . . ?
C5 C4 C3 134.10(19) . . ?
C5 C4 C9 119.25(17) . . ?
C3 C4 C9 106.65(19) . . ?
C5 C4 Gd1 116.13(14) . . ?
C3 C4 Gd1 73.44(11) . . ?
C9 C4 Gd1 75.41(11) . . ?
C6 C5 C4 119.52(18) . . ?
C5 C6 C7 121.23(19) . . ?
C8 C7 C6 121.35(18) . . ?
C7 C8 C9 119.41(18) . . ?
C10 C9 C8 133.00(18) . . ?
C10 C9 C4 107.78(16) . . ?
C8 C9 C4 119.21(17) . . ?
C10 C9 Gd1 74.39(10) . . ?
C8 C9 Gd1 117.62(12) . . ?
C4 C9 Gd1 73.63(10) . . ?
C2 C10 C9 108.10(17) . . ?
C2 C10 Gd1 75.55(11) . . ?
C9 C10 Gd1 75.27(11) . . ?
C13 C12 C20 108.58(17) . . ?
C13 C12 C11 125.7(2) . . ?
C20 C12 C11 125.7(2) . . ?
C13 C12 Gd1 73.08(11) . . ?
C20 C12 Gd1 73.12(10) . . ?
C11 C12 Gd1 121.48(13) . . ?
C12 C13 C14 108.29(17) . . ?
C12 C13 Gd1 77.12(12) . . ?
C14 C13 Gd1 76.06(11) . . ?
C15 C14 C13 133.53(19) . . ?
C15 C14 C19 119.73(17) . . ?
C13 C14 C19 106.69(18) . . ?
C15 C14 Gd1 120.35(13) . . ?
C13 C14 Gd1 73.25(11) . . ?
C19 C14 Gd1 73.68(11) . . ?
C16 C15 C14 119.55(19) . . ?
C15 C16 C17 120.70(19) . . ?
C18 C17 C16 121.60(19) . . ?
C17 C18 C19 119.15(19) . . ?
C18 C19 C20 133.23(19) . . ?
C18 C19 C14 119.11(18) . . ?
C20 C19 C14 107.67(17) . . ?
C18 C19 Gd1 115.55(12) . . ?
C20 C19 Gd1 74.50(11) . . ?
C14 C19 Gd1 75.65(11) . . ?
C12 C20 C19 108.52(18) . . ?
C12 C20 Gd1 76.91(11) . . ?
C19 C20 Gd1 75.13(10) . . ?
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
Gd1 N1 2.2496(16) . ?
Gd1 C3 2.665(2) . ?
Gd1 C4 2.695(2) . ?
Gd1 C13 2.6982(19) . ?
Gd1 C20 2.7009(19) . ?
Gd1 C10 2.7072(19) . ?
Gd1 C19 2.7090(18) . ?
Gd1 C9 2.7185(17) . ?
Gd1 C2 2.723(2) . ?
Gd1 C14 2.7347(19) . ?
Gd1 C12 2.749(2) . ?
Gd1 Si2 3.1172(6) . ?
N1 Si2 1.7023(16) . ?
N1 Si1 1.7121(15) . ?
Si1 C21 1.873(2) . ?
Si1 C23 1.874(2) . ?
Si1 C22 1.876(2) . ?
Si2 C25 1.869(2) . ?
Si2 C24 1.872(2) . ?
Si2 C26 1.9135(19) . ?
C1 C2 1.503(3) . ?
C2 C3 1.406(3) . ?
C2 C10 1.411(3) . ?
C3 C4 1.423(3) . ?
C4 C5 1.420(3) . ?
C4 C9 1.445(3) . ?
C5 C6 1.363(3) . ?
C6 C7 1.415(3) . ?
C7 C8 1.365(3) . ?
C8 C9 1.420(3) . ?
C9 C10 1.420(3) . ?
C11 C12 1.511(3) . ?
C12 C13 1.402(3) . ?
C12 C20 1.410(3) . ?
C13 C14 1.438(2) . ?
C14 C15 1.412(3) . ?
C14 C19 1.440(3) . ?
C15 C16 1.368(3) . ?
C16 C17 1.414(3) . ?
C17 C18 1.370(3) . ?
C18 C19 1.417(3) . ?
C19 C20 1.417(3) . ?
