#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/28/4102823.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_4102823
loop_
_publ_author_name
'Selvan Demir'
'Sara E. Lorenz'
'Ming Fang'
'Filipp Furche'
'Gerd Meyer'
'Joseph W. Ziller'
'William J. Evans'
_publ_contact_author
; 
Professor William J. Evans
Department of Chemistry
1102 Natural Sciences II
University of California, Irvine
Irvine, CA 92697-2025
;
_publ_contact_author_email       wevans@uci.edu
_publ_contact_author_fax         '1  949 824 2210'
_publ_contact_author_phone       '1  949 824 5174'
_publ_section_title
;
 Synthesis, Structure, and Density Functional Theory Analysis of a
 Scandium Dinitrogen Complex, [(C5Me4H)2Sc]2(μ-η2:η2-N2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11151
_journal_page_last               11158
_journal_paper_doi               10.1021/ja102681w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C36 H52 N2 Sc2'
_chemical_formula_weight         602.72
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4928(9)
_cell_length_b                   10.1010(10)
_cell_length_c                   18.4580(18)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.21
_cell_volume                     1583.4(3)
_computing_cell_refinement       'Bruker SMART APEX2/SAINT'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17607
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.9225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+0.9371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2977
_reflns_number_total             3476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102681w_si_005.cif
_cod_data_source_block           sd9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4102823
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
Sc1 Sc 0.58601(3) 0.86635(3) 0.580198(15) 0.01250(10) Uani 1 1 d .
N1 N 0.43244(15) 0.99302(13) 0.51185(7) 0.0155(3) Uani 1 1 d .
C1 C 0.44862(18) 0.65695(15) 0.54841(9) 0.0158(3) Uani 1 1 d .
C2 C 0.55332(19) 0.61838(15) 0.60466(9) 0.0157(3) Uani 1 1 d .
C3 C 0.71001(19) 0.63483(15) 0.57949(9) 0.0160(3) Uani 1 1 d .
C4 C 0.70237(18) 0.68490(16) 0.50793(8) 0.0158(3) Uani 1 1 d .
C5 C 0.54121(19) 0.69664(16) 0.48881(9) 0.0157(3) Uani 1 1 d .
C6 C 0.2720(2) 0.64825(18) 0.55241(10) 0.0205(3) Uani 1 1 d .
C7 C 0.5082(2) 0.55148(18) 0.67413(10) 0.0208(3) Uani 1 1 d .
C8 C 0.8554(2) 0.58602(18) 0.61766(10) 0.0203(3) Uani 1 1 d .
C9 C 0.8424(2) 0.71455(18) 0.46059(9) 0.0221(4) Uani 1 1 d .
H9A H 0.8711 0.8081 0.4656 0.033 Uiso 1 1 calc R
H9B H 0.8154 0.6957 0.4099 0.033 Uiso 1 1 calc R
H9C H 0.9315 0.6591 0.4755 0.033 Uiso 1 1 calc R
C10 C 0.54800(18) 0.91180(16) 0.71154(8) 0.0151(3) Uani 1 1 d .
C11 C 0.55348(18) 1.03891(16) 0.67907(8) 0.0150(3) Uani 1 1 d .
C12 C 0.70681(18) 1.05744(16) 0.65030(8) 0.0158(3) Uani 1 1 d .
C13 C 0.79565(18) 0.94120(16) 0.66495(8) 0.0164(3) Uani 1 1 d .
C14 C 0.69842(19) 0.85362(16) 0.70395(8) 0.0165(3) Uani 1 1 d .
C15 C 0.4096(2) 0.85813(18) 0.75291(9) 0.0205(3) Uani 1 1 d .
C16 C 0.4216(2) 1.13758(18) 0.68407(10) 0.0205(3) Uani 1 1 d .
C17 C 0.7735(2) 1.17964(18) 0.61582(10) 0.0209(3) Uani 1 1 d .
C18 C 0.9670(2) 0.9218(2) 0.64647(10) 0.0225(4) Uani 1 1 d .
H5A H 0.504(2) 0.7275(19) 0.4450(11) 0.020(5) Uiso 1 1 d .
H6A H 0.221(3) 0.732(3) 0.5575(13) 0.044(7) Uiso 1 1 d .
H6B H 0.239(3) 0.589(3) 0.5893(14) 0.044(7) Uiso 1 1 d .
H6C H 0.227(3) 0.614(2) 0.5086(14) 0.040(6) Uiso 1 1 d .
H7A H 0.501(3) 0.460(3) 0.6667(13) 0.041(6) Uiso 1 1 d .
H7B H 0.403(3) 0.583(2) 0.6902(12) 0.035(6) Uiso 1 1 d .
H7C H 0.580(3) 0.565(2) 0.7121(12) 0.030(6) Uiso 1 1 d .
H8A H 0.946(3) 0.632(2) 0.6049(12) 0.031(6) Uiso 1 1 d .
H8B H 0.845(3) 0.591(2) 0.6711(13) 0.038(6) Uiso 1 1 d .
H8C H 0.879(3) 0.493(2) 0.6054(12) 0.036(6) Uiso 1 1 d .
H14A H 0.733(2) 0.769(2) 0.7217(11) 0.026(5) Uiso 1 1 d .
H15A H 0.434(2) 0.772(2) 0.7726(12) 0.027(5) Uiso 1 1 d .
H15B H 0.387(3) 0.916(2) 0.7949(13) 0.036(6) Uiso 1 1 d .
H15C H 0.318(3) 0.851(2) 0.7217(13) 0.037(6) Uiso 1 1 d .
H16A H 0.459(2) 1.225(2) 0.6757(12) 0.030(6) Uiso 1 1 d .
H16B H 0.338(3) 1.125(2) 0.6497(13) 0.033(6) Uiso 1 1 d .
H16C H 0.372(3) 1.132(2) 0.7298(14) 0.038(6) Uiso 1 1 d .
H17A H 0.716(2) 1.257(2) 0.6293(11) 0.027(5) Uiso 1 1 d .
H17B H 0.880(3) 1.192(2) 0.6308(12) 0.031(6) Uiso 1 1 d .
H17C H 0.767(3) 1.177(2) 0.5630(13) 0.034(6) Uiso 1 1 d .
H18A H 1.008(3) 0.841(2) 0.6661(12) 0.032(6) Uiso 1 1 d .
H18B H 1.034(3) 0.992(2) 0.6656(13) 0.043(7) Uiso 1 1 d .
H18C H 0.986(3) 0.921(2) 0.5931(14) 0.042(7) Uiso 1 1 d .
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'
Sc Sc 0.2519 0.3716 '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
Cnt1 Sc1 N1 113.6 . .
Cnt1 Sc1 N1 113.1 . 3_676
Cnt2 Sc1 N1 113.7 . .
Cnt2 Sc1 N1 113.3 . 3_676
Cnt1 Sc1 Cnt2 131.0 . .
N1 Sc1 N1 32.43(7) . 3_676
N1 Sc1 C5 85.59(5) . .
N1 Sc1 C5 84.84(5) 3_676 .
N1 Sc1 C14 141.11(5) . .
N1 Sc1 C14 139.93(5) 3_676 .
C5 Sc1 C14 131.41(6) . .
N1 Sc1 C4 110.87(5) . .
N1 Sc1 C4 95.04(5) 3_676 .
C5 Sc1 C4 33.53(5) . .
C14 Sc1 C4 107.81(5) . .
N1 Sc1 C13 126.92(5) . .
N1 Sc1 C13 109.56(5) 3_676 .
C5 Sc1 C13 139.50(5) . .
C14 Sc1 C13 33.08(5) . .
C4 Sc1 C13 106.14(5) . .
N1 Sc1 C1 94.77(5) . .
N1 Sc1 C1 109.46(5) 3_676 .
C5 Sc1 C1 33.40(5) . .
C14 Sc1 C1 110.61(5) . .
C4 Sc1 C1 55.31(5) . .
C13 Sc1 C1 137.96(5) . .
N1 Sc1 C10 111.62(5) . .
N1 Sc1 C10 128.19(5) 3_676 .
C5 Sc1 C10 141.64(5) . .
C14 Sc1 C10 33.10(5) . .
C4 Sc1 C10 135.68(5) . .
C13 Sc1 C10 55.02(5) . .
C1 Sc1 C10 108.87(5) . .
N1 Sc1 C12 94.93(5) . .
N1 Sc1 C12 85.99(5) 3_676 .
C5 Sc1 C12 161.92(5) . .
C14 Sc1 C12 54.27(5) . .
C4 Sc1 C12 132.57(5) . .
C13 Sc1 C12 32.87(5) . .
C1 Sc1 C12 162.97(5) . .
C10 Sc1 C12 54.38(5) . .
N1 Sc1 C11 86.94(5) . .
N1 Sc1 C11 95.93(5) 3_676 .
C5 Sc1 C11 164.65(5) . .
C14 Sc1 C11 54.21(5) . .
C4 Sc1 C11 160.14(5) . .
C13 Sc1 C11 54.45(5) . .
C1 Sc1 C11 134.51(5) . .
C10 Sc1 C11 32.72(5) . .
C12 Sc1 C11 32.52(5) . .
N1 Sc1 C2 126.95(5) . .
N1 Sc1 C2 138.92(5) 3_676 .
C5 Sc1 C2 54.30(5) . .
C14 Sc1 C2 80.10(5) . .
C4 Sc1 C2 54.19(5) . .
C13 Sc1 C2 105.37(5) . .
C1 Sc1 C2 32.59(5) . .
C10 Sc1 C2 89.65(5) . .
C12 Sc1 C2 134.29(5) . .
C11 Sc1 C2 122.16(5) . .
N1 Sc1 C3 139.81(5) . .
N1 Sc1 C3 127.35(5) 3_676 .
C5 Sc1 C3 54.31(5) . .
C14 Sc1 C3 78.53(5) . .
C4 Sc1 C3 32.56(5) . .
C13 Sc1 C3 89.31(5) . .
C1 Sc1 C3 54.18(5) . .
C10 Sc1 C3 103.22(5) . .
C12 Sc1 C3 122.11(5) . .
C11 Sc1 C3 132.52(5) . .
C2 Sc1 C3 32.21(5) . .
N1 N1 Sc1 73.94(12) 3_676 .
N1 N1 Sc1 73.62(12) 3_676 3_676
Sc1 N1 Sc1 147.57(7) . 3_676
C5 C1 C2 107.37(14) . .
C5 C1 C6 127.86(15) . .
C2 C1 C6 124.69(15) . .
C5 C1 Sc1 71.32(9) . .
C2 C1 Sc1 76.66(9) . .
C6 C1 Sc1 120.34(11) . .
C1 C2 C3 108.23(14) . .
C1 C2 C7 125.95(15) . .
C3 C2 C7 125.17(15) . .
C1 C2 Sc1 70.74(9) . .
C3 C2 Sc1 74.06(9) . .
C7 C2 Sc1 128.27(11) . .
C4 C3 C2 107.99(14) . .
C4 C3 C8 126.04(15) . .
C2 C3 C8 125.23(15) . .
C4 C3 Sc1 70.27(9) . .
C2 C3 Sc1 73.73(9) . .
C8 C3 Sc1 129.32(11) . .
C3 C4 C5 107.53(14) . .
C3 C4 C9 125.39(14) . .
C5 C4 C9 127.04(15) . .
C3 C4 Sc1 77.17(9) . .
C5 C4 Sc1 71.58(9) . .
C9 C4 Sc1 118.90(11) . .
C1 C5 C4 108.87(14) . .
C1 C5 Sc1 75.27(9) . .
C4 C5 Sc1 74.89(9) . .
C14 C10 C11 107.61(14) . .
C14 C10 C15 127.50(15) . .
C11 C10 C15 124.61(15) . .
C14 C10 Sc1 72.81(9) . .
C11 C10 Sc1 75.56(9) . .
C15 C10 Sc1 122.22(11) . .
C10 C11 C12 108.04(14) . .
C10 C11 C16 123.26(14) . .
C12 C11 C16 128.34(15) . .
C10 C11 Sc1 71.72(9) . .
C12 C11 Sc1 73.63(9) . .
C16 C11 Sc1 125.71(11) . .
C13 C12 C11 107.86(14) . .
C13 C12 C17 123.99(15) . .
C11 C12 C17 127.97(15) . .
C13 C12 Sc1 71.40(9) . .
C11 C12 Sc1 73.85(9) . .
C17 C12 Sc1 124.18(11) . .
C14 C13 C12 107.68(14) . .
C14 C13 C18 127.01(15) . .
C12 C13 C18 125.16(15) . .
C14 C13 Sc1 73.17(9) . .
C12 C13 Sc1 75.73(9) . .
C18 C13 Sc1 120.47(11) . .
C13 C14 C10 108.78(14) . .
C13 C14 Sc1 73.75(9) . .
C10 C14 Sc1 74.09(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 Cnt1 2.195 .
Sc1 Cnt2 2.196 .
Sc1 N1 2.2159(14) .
Sc1 N1 2.2195(14) 3_676
Sc1 C5 2.4334(16) .
Sc1 C14 2.4738(16) .
Sc1 C4 2.4760(15) .
Sc1 C13 2.4812(16) .
Sc1 C1 2.4842(16) .
Sc1 C10 2.4904(15) .
Sc1 C12 2.5371(16) .
Sc1 C11 2.5398(15) .
Sc1 C2 2.5605(16) .
Sc1 C3 2.5648(16) .
N1 N1 1.239(3) 3_676
N1 Sc1 2.2195(14) 3_676
C1 C5 1.414(2) .
C1 C2 1.418(2) .
C1 C6 1.505(2) .
C2 C3 1.422(2) .
C2 C7 1.501(2) .
C3 C4 1.415(2) .
C3 C8 1.501(2) .
C4 C5 1.416(2) .
C4 C9 1.510(2) .
C10 C14 1.414(2) .
C10 C11 1.418(2) .
C10 C15 1.506(2) .
C11 C12 1.422(2) .
C11 C16 1.502(2) .
C12 C13 1.421(2) .
C12 C17 1.501(2) .
C13 C14 1.411(2) .
C13 C18 1.509(2) .
