#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:10:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178551 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/58/4065805.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_4065805
loop_
_publ_author_name
'Latreche, Saïda'
'Schaper, Frank'
_publ_section_title
;
 Chromium(III) Bis(diketiminate) Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2180
_journal_paper_doi               10.1021/om100144y
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C38 H42 Cr N4'
_chemical_formula_sum            'C38 H42 Cr N4'
_chemical_formula_weight         606.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.695(2)
_cell_angle_beta                 98.265(2)
_cell_angle_gamma                101.495(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2442(4)
_cell_length_b                   9.3053(4)
_cell_length_c                   9.8732(4)
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.33
_cell_measurement_theta_min      4.71
_cell_volume                     792.17(6)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11177
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         67.68
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0793P)²+0.0699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                2769
_reflns_number_total             2812
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om100144y_si_001.cif
_cod_data_source_block           saida26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (42 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cr1 Cr 0.5000 0.0000 0.0000 0.01978(14) Uani 1 2 d S
N1 N 0.54092(15) 0.13086(14) -0.13829(14) 0.0228(3) Uani 1 1 d .
N2 N 0.56079(15) 0.18498(14) 0.17689(14) 0.0238(3) Uani 1 1 d .
C1 C 0.4518(2) 0.2162(2) -0.3470(2) 0.0345(4) Uani 1 1 d .
H1A H 0.4394 0.3100 -0.2896 0.052 Uiso 1 1 calc R
H1B H 0.3722 0.1778 -0.4298 0.052 Uiso 1 1 calc R
H1C H 0.5472 0.2340 -0.3757 0.052 Uiso 1 1 calc R
C2 C 0.44668(18) 0.10087(18) -0.26164(17) 0.0242(3) Uani 1 1 d .
C11 C 0.7299(2) 0.3214(2) 0.41197(19) 0.0356(4) Uani 1 1 d .
H11A H 0.7823 0.3941 0.3703 0.053 Uiso 1 1 calc R
H11B H 0.8010 0.2957 0.4775 0.053 Uiso 1 1 calc R
H11C H 0.6600 0.3646 0.4617 0.053 Uiso 1 1 calc R
C12 C 0.64495(18) 0.17888(18) 0.29589(17) 0.0257(3) Uani 1 1 d .
C13 C 0.65728(18) 0.04085(19) 0.32437(17) 0.0267(4) Uani 1 1 d .
H13A H 0.7410 0.0430 0.3901 0.032 Uiso 1 1 calc R
C20 C 0.66935(18) 0.26325(17) -0.10147(17) 0.0259(3) Uani 1 1 d .
H20A H 0.7122 0.2861 -0.0009 0.031 Uiso 1 1 calc R
H20B H 0.6327 0.3502 -0.1163 0.031 Uiso 1 1 calc R
C21 C 0.79363(18) 0.24547(18) -0.18434(16) 0.0233(3) Uani 1 1 d .
C22 C 0.80838(19) 0.10428(19) -0.25991(17) 0.0265(4) Uani 1 1 d .
H22A H 0.7354 0.0164 -0.2677 0.032 Uiso 1 1 calc R
C23 C 0.9316(2) 0.0944(2) -0.32356(18) 0.0321(4) Uani 1 1 d .
H23A H 0.9408 -0.0002 -0.3740 0.039 Uiso 1 1 calc R
C24 C 1.0410(2) 0.2242(2) -0.31267(19) 0.0358(4) Uani 1 1 d .
H24A H 1.1241 0.2169 -0.3546 0.043 Uiso 1 1 calc R
C25 C 1.0260(2) 0.3654(2) -0.2388(2) 0.0365(4) Uani 1 1 d .
H25A H 1.0990 0.4530 -0.2314 0.044 Uiso 1 1 calc R
C26 C 0.90289(19) 0.3760(2) -0.17641(18) 0.0294(4) Uani 1 1 d .
H26A H 0.8927 0.4712 -0.1285 0.035 Uiso 1 1 calc R
C30 C 0.5081(2) 0.32435(18) 0.17503(19) 0.0294(4) Uani 1 1 d .
H30A H 0.5207 0.3511 0.0875 0.035 Uiso 1 1 calc R
H30B H 0.5677 0.4083 0.2543 0.035 Uiso 1 1 calc R
C31 C 0.34378(19) 0.29786(17) 0.18571(17) 0.0258(3) Uani 1 1 d .
C32 C 0.3010(2) 0.33674(18) 0.31605(18) 0.0290(4) Uani 1 1 d .
H32A H 0.3744 0.3843 0.3981 0.035 Uiso 1 1 calc R
C33 C 0.1502(2) 0.3055(2) 0.3255(2) 0.0347(4) Uani 1 1 d .
H33A H 0.1231 0.3330 0.4135 0.042 Uiso 1 1 calc R
C34 C 0.0400(2) 0.2335(2) 0.2043(2) 0.0384(4) Uani 1 1 d .
H34A H -0.0610 0.2111 0.2104 0.046 Uiso 1 1 calc R
C35 C 0.0817(2) 0.1950(2) 0.0737(2) 0.0396(4) Uani 1 1 d .
H35A H 0.0082 0.1471 -0.0082 0.048 Uiso 1 1 calc R
C36 C 0.2318(2) 0.2275(2) 0.06431(18) 0.0333(4) Uani 1 1 d .
H36A H 0.2584 0.2021 -0.0241 0.040 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 CR1 N2 . 2_655 180.00(9) y
N2 CR1 N1 . 2_655 86.30(5) y
N2 CR1 N1 2_655 2_655 93.70(5) y
N2 CR1 N1 . . 93.70(5) y
N2 CR1 N1 2_655 . 86.30(5) y
N1 CR1 N1 2_655 . 180.00(6) y
C2 N1 C20 . . 117.93(13) y
C2 N1 CR1 . . 120.41(10) y
C20 N1 CR1 . . 121.59(10) y
C12 N2 C30 . . 119.12(13) y
C12 N2 CR1 . . 120.33(10) y
C30 N2 CR1 . . 120.52(11) y
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C13 . 2_655 122.76(14) y
N1 C2 C1 . . 120.96(15) y
C13 C2 C1 2_655 . 116.19(14) y
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N2 C12 C13 . . 122.50(14) y
N2 C12 C11 . . 122.04(15) y
C13 C12 C11 . . 115.42(15) y
C12 C13 C2 . 2_655 125.39(15) y
C12 C13 H13A . . 117.3 ?
C2 C13 H13A 2_655 . 117.3 ?
N1 C20 C21 . . 115.42(13) y
N1 C20 H20A . . 108.4 ?
C21 C20 H20A . . 108.4 ?
N1 C20 H20B . . 108.4 ?
C21 C20 H20B . . 108.4 ?
H20A C20 H20B . . 107.5 ?
C22 C21 C26 . . 118.93(15) y
C22 C21 C20 . . 122.87(14) y
C26 C21 C20 . . 118.07(14) y
C23 C22 C21 . . 120.12(16) y
C23 C22 H22A . . 119.9 ?
C21 C22 H22A . . 119.9 ?
C24 C23 C22 . . 120.53(17) y
C24 C23 H23A . . 119.7 ?
C22 C23 H23A . . 119.7 ?
C23 C24 C25 . . 119.56(16) y
C23 C24 H24A . . 120.2 ?
C25 C24 H24A . . 120.2 ?
C26 C25 C24 . . 120.15(17) y
C26 C25 H25A . . 119.9 ?
C24 C25 H25A . . 119.9 ?
C25 C26 C21 . . 120.67(16) y
C25 C26 H26A . . 119.7 ?
C21 C26 H26A . . 119.7 ?
N2 C30 C31 . . 109.80(13) y
N2 C30 H30A . . 109.7 ?
C31 C30 H30A . . 109.7 ?
N2 C30 H30B . . 109.7 ?
C31 C30 H30B . . 109.7 ?
H30A C30 H30B . . 108.2 ?
C32 C31 C36 . . 118.50(16) y
C32 C31 C30 . . 121.28(15) y
C36 C31 C30 . . 120.16(16) y
C31 C32 C33 . . 120.85(17) y
C31 C32 H32A . . 119.6 ?
C33 C32 H32A . . 119.6 ?
C34 C33 C32 . . 120.08(18) y
C34 C33 H33A . . 120 ?
C32 C33 H33A . . 120 ?
C33 C34 C35 . . 119.42(18) y
C33 C34 H34A . . 120.3 ?
C35 C34 H34A . . 120.3 ?
C36 C35 C34 . . 120.38(18) y
C36 C35 H35A . . 119.8 ?
C34 C35 H35A . . 119.8 ?
C35 C36 C31 . . 120.74(17) y
C35 C36 H36A . . 119.6 ?
C31 C36 H36A . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 N2 . 2.0586(13) y
Cr1 N2 2_655 2.0586(13) y
Cr1 N1 2_655 2.0597(13) y
Cr1 N1 . 2.0597(13) y
N1 C2 . 1.326(2) y
N1 C20 . 1.463(2) y
N2 C12 . 1.332(2) y
N2 C30 . 1.476(2) y
C1 C2 . 1.511(2) y
C1 H1a . 0.96 ?
C1 H1b . 0.96 ?
C1 H1c . 0.96 ?
C2 C13 2_655 1.408(2) y
C11 C12 . 1.515(2) y
C11 H11a . 0.96 ?
C11 H11b . 0.96 ?
C11 H11c . 0.96 ?
C12 C13 . 1.401(2) y
C13 C2 2_655 1.408(2) y
C13 H13a . 0.93 ?
C20 C21 . 1.516(2) y
C20 H20a . 0.97 ?
C20 H20b . 0.97 ?
C21 C22 . 1.392(2) y
C21 C26 . 1.395(2) y
C22 C23 . 1.386(2) y
C22 H22a . 0.93 ?
C23 C24 . 1.383(3) y
C23 H23a . 0.93 ?
C24 C25 . 1.387(3) y
C24 H24a . 0.93 ?
C25 C26 . 1.379(3) y
C25 H25a . 0.93 ?
C26 H26a . 0.93 ?
C30 C31 . 1.513(2) y
C30 H30a . 0.97 ?
C30 H30b . 0.97 ?
C31 C32 . 1.388(2) y
C31 C36 . 1.392(2) y
C32 C33 . 1.388(3) y
C32 H32a . 0.93 ?
C33 C34 . 1.385(3) y
C33 H33a . 0.93 ?
C34 C35 . 1.385(3) y
C34 H34a . 0.93 ?
C35 C36 . 1.382(3) y
C35 H35a . 0.93 ?
C36 H36a . 0.93 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 CR1 N1 C2 . . -138.13(12) y
N2 CR1 N1 C2 2_655 . 41.87(12) y
N2 CR1 N1 C20 . . 38.83(11) y
N2 CR1 N1 C20 2_655 . -141.17(11) y
N1 CR1 N2 C12 2_655 . 42.51(12) y
N1 CR1 N2 C12 . . -137.49(12) y
N1 CR1 N2 C30 2_655 . -135.69(12) y
N1 CR1 N2 C30 . . 44.31(12) y
C20 N1 C2 C13 . 2_655 163.87(14) y
CR1 N1 C2 C13 . 2_655 -19.1(2) y
C20 N1 C2 C1 . . -12.6(2) y
CR1 N1 C2 C1 . . 164.45(12) y
C30 N2 C12 C13 . . 157.91(15) y
CR1 N2 C12 C13 . . -20.3(2) y
C30 N2 C12 C11 . . -20.0(2) y
CR1 N2 C12 C11 . . 161.76(12) y
N2 C12 C13 C2 . 2_655 -21.4(2) y
C11 C12 C13 C2 . 2_655 156.61(16) y
C2 N1 C20 C21 . . -72.66(18) y
CR1 N1 C20 C21 . . 110.31(13) y
N1 C20 C21 C22 . . -17.4(2) y
N1 C20 C21 C26 . . 166.80(14) y
C26 C21 C22 C23 . . 1.2(2) y
C20 C21 C22 C23 . . -174.52(15) y
C21 C22 C23 C24 . . 0.1(3) y
C22 C23 C24 C25 . . -0.8(3) y
C23 C24 C25 C26 . . 0.2(3) y
C24 C25 C26 C21 . . 1.1(3) y
C22 C21 C26 C25 . . -1.8(2) y
C20 C21 C26 C25 . . 174.11(15) y
C12 N2 C30 C31 . . -103.11(17) y
CR1 N2 C30 C31 . . 75.11(15) y
N2 C30 C31 C32 . . 93.84(17) y
N2 C30 C31 C36 . . -83.46(18) y
C36 C31 C32 C33 . . 0.4(2) y
C30 C31 C32 C33 . . -176.97(15) y
C31 C32 C33 C34 . . 0.6(3) y
C32 C33 C34 C35 . . -0.9(3) y
C33 C34 C35 C36 . . 0.3(3) y
C34 C35 C36 C31 . . 0.6(3) y
C32 C31 C36 C35 . . -1.0(2) y
C30 C31 C36 C35 . . 176.39(15) y
