#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011675.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_7011675
loop_
_publ_author_name
'Schmidt, Joseph A. R.'
'Arnold, John'
_publ_section_title
;
 First-row transition metal complexes of sterically-hindered amidinates
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3454
_journal_paper_doi               10.1039/b202737m
_journal_year                    2002
_chemical_formula_moiety         'C62 H78 Co N4 '
_chemical_formula_sum            'C62 H78 Co N4'
_chemical_formula_weight         938.26
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             'Sat Sep 29 10:26:12 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 105.818(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4890(5)
_cell_length_b                   15.8629(7)
_cell_length_c                   14.0309(6)
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    142.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     2674.4(2)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      142.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12040
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1010.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0493
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                2534
_reflns_number_total             4641
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            b202737m.txt
_cod_data_source_block           LMe2Co_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 87 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/m     '
_cod_original_formula_sum        'C62 H78 Co N4 '
_cod_database_code               7011675
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
'   -x,   -y,   -z'
'   +x,1/2-y,   +z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
Co(1) 0.76646(6) 0.250 0.73359(5) 0.0205(2) Uani ? ? 0.5
N(1) 0.7968(3) 0.250 0.8792(3) 0.022(1) Uani ? ? 0.5
N(2) 0.6301(3) 0.250 0.7812(3) 0.020(1) Uani ? ? 0.5
N(3) 0.8198(2) 0.3184(2) 0.6365(2) 0.0200(9) Uani ? ? 1
C(1) 0.8921(4) 0.250 0.9650(4) 0.027(2) Uani ? ? 0.5
C(2) 0.9628(3) 0.3279(2) 0.9618(3) 0.035(1) Uani ? ? 1
C(3) 0.5104(4) 0.250 0.7362(4) 0.024(2) Uani ? ? 0.5
C(4) 0.4788(3) 0.1720(2) 0.6708(2) 0.028(1) Uani ? ? 1
C(5) 0.6890(4) 0.250 0.8757(3) 0.013(1) Uani ? ? 0.5
C(6) 0.6431(4) 0.250 0.9653(3) 0.015(1) Uani ? ? 0.5
C(7) 0.6212(3) 0.3263(2) 1.0083(2) 0.0188(10) Uani ? ? 1
C(8) 0.5756(3) 0.3248(2) 1.0879(2) 0.018(1) Uani ? ? 1
C(9) 0.5506(4) 0.250 1.1280(4) 0.022(2) Uani ? ? 0.5
C(10) 0.6493(3) 0.4099(2) 0.9712(2) 0.017(1) Uani ? ? 1
C(11) 0.7517(3) 0.4491(2) 1.0150(2) 0.023(1) Uani ? ? 1
C(12) 0.7802(3) 0.5216(2) 0.9720(3) 0.024(1) Uani ? ? 1
C(13) 0.7093(3) 0.5570(2) 0.8879(3) 0.027(1) Uani ? ? 1
C(14) 0.6040(3) 0.5232(2) 0.8532(2) 0.024(1) Uani ? ? 1
C(15) 0.5710(3) 0.4523(2) 0.8954(2) 0.0202(10) Uani ? ? 1
C(16) 0.8281(3) 0.4175(2) 1.1118(3) 0.027(1) Uani ? ? 1
C(17) 0.7448(3) 0.6317(2) 0.8366(3) 0.037(1) Uani ? ? 1
C(18) 0.4503(3) 0.4261(2) 0.8679(2) 0.023(1) Uani ? ? 1
C(19) 0.8315(3) 0.4071(2) 0.6175(3) 0.027(1) Uani ? ? 1
C(20) 0.7190(3) 0.4507(2) 0.6019(3) 0.030(1) Uani ? ? 1
C(21) 0.9130(3) 0.4475(2) 0.7073(3) 0.031(1) Uani ? ? 1
C(22) 0.8421(4) 0.250 0.5900(3) 0.017(1) Uani ? ? 0.5
C(23) 0.8842(4) 0.250 0.4979(4) 0.019(2) Uani ? ? 0.5
C(24) 0.9993(4) 0.250 0.5042(4) 0.023(2) Uani ? ? 0.5
C(25) 1.0328(4) 0.250 0.4178(4) 0.037(2) Uani ? ? 0.5
C(26) 0.9574(5) 0.250 0.3257(4) 0.036(2) Uani ? ? 0.5
C(27) 0.8443(4) 0.250 0.3190(4) 0.033(2) Uani ? ? 0.5
C(28) 0.8068(4) 0.250 0.4025(3) 0.023(2) Uani ? ? 0.5
C(29) 1.0845(4) 0.250 0.6036(4) 0.024(2) Uani ? ? 0.5
C(30) 1.1250(3) 0.3261(2) 0.6500(3) 0.029(1) Uani ? ? 1
C(31) 1.1872(3) 0.3250(2) 0.7490(3) 0.030(1) Uani ? ? 1
C(32) 1.2144(4) 0.250 0.8012(4) 0.027(2) Uani ? ? 0.5
C(33) 1.1086(3) 0.4084(3) 0.5932(3) 0.034(1) Uani ? ? 1
C(34) 1.2720(4) 0.250 0.9114(4) 0.040(2) Uani ? ? 0.5
C(35) 0.6836(4) 0.250 0.3910(3) 0.018(1) Uani ? ? 0.5
C(36) 0.6249(3) 0.1739(2) 0.3835(2) 0.024(1) Uani ? ? 1
C(37) 0.5138(3) 0.1750(2) 0.3859(2) 0.025(1) Uani ? ? 1
C(38) 0.4579(4) 0.250 0.3906(3) 0.029(2) Uani ? ? 0.5
C(39) 0.6780(3) 0.0921(2) 0.3650(3) 0.028(1) Uani ? ? 1
C(40) 0.3421(5) 0.250 0.4026(5) 0.029(2) Uani ? ? 0.5
H(1) 0.870(4) 0.250 1.028(4) 0.037 Uani ? ? 0.5
H(2) 0.918 0.377 0.956 0.042 Uani ? ? 1
H(3) 1.021 0.331 1.022 0.042 Uani ? ? 1
H(4) 0.993 0.324 0.907 0.042 Uani ? ? 1
H(5) 0.474(4) 0.250 0.792(4) 0.037 Uani ? ? 0.5
H(6) 0.509 0.122 0.708 0.033 Uani ? ? 1
H(7) 0.507 0.175 0.614 0.033 Uani ? ? 1
H(8) 0.399 0.166 0.649 0.033 Uani ? ? 1
H(9) 0.560 0.376 1.116 0.022 Uani ? ? 1
H(10) 0.519 0.250 1.196 0.037 Uani ? ? 0.5
H(11) 0.851 0.547 1.001 0.028 Uani ? ? 1
H(12) 0.553 0.549 0.798 0.028 Uani ? ? 1
H(13) 0.801 0.435 1.165 0.033 Uani ? ? 1
H(14) 0.830 0.357 1.110 0.033 Uani ? ? 1
H(15) 0.901 0.439 1.119 0.033 Uani ? ? 1
H(16) 0.790 0.612 0.796 0.044 Uani ? ? 1
H(17) 0.784 0.670 0.884 0.044 Uani ? ? 1
H(18) 0.680 0.658 0.795 0.044 Uani ? ? 1
H(19) 0.412 0.452 0.807 0.027 Uani ? ? 1
H(20) 0.417 0.443 0.918 0.027 Uani ? ? 1
H(21) 0.445 0.367 0.860 0.027 Uani ? ? 1
H(22) 0.858 0.414 0.560 0.033 Uani ? ? 1
H(23) 0.664 0.419 0.557 0.036 Uani ? ? 1
H(24) 0.723 0.506 0.575 0.036 Uani ? ? 1
H(25) 0.702 0.455 0.663 0.036 Uani ? ? 1
H(26) 0.925 0.505 0.693 0.037 Uani ? ? 1
H(27) 0.882 0.445 0.762 0.037 Uani ? ? 1
H(28) 0.981 0.418 0.723 0.037 Uani ? ? 1
H(29) 1.110 0.250 0.422 0.045 Uani ? ? 0.5
H(30) 0.981 0.250 0.267 0.043 Uani ? ? 0.5
H(31) 0.791 0.250 0.256 0.040 Uani ? ? 0.5
H(32) 1.213 0.377 0.783 0.036 Uani ? ? 1
H(33) 1.121 0.455 0.637 0.041 Uani ? ? 1
H(34) 1.159 0.412 0.553 0.041 Uani ? ? 1
H(35) 1.034 0.411 0.550 0.041 Uani ? ? 1
H(36) 1.258 0.197 0.938 0.037 Uani ? ? 1
H(37) 1.356 0.250 0.916 0.037 Uani ? ? 0.5
H(38) 0.475 0.123 0.383 0.030 Uani ? ? 1
H(39) 0.632 0.047 0.372 0.033 Uani ? ? 1
H(40) 0.686 0.093 0.300 0.033 Uani ? ? 1
H(41) 0.748 0.087 0.411 0.033 Uani ? ? 1
H(42) 0.345(4) 0.250 0.462(4) 0.037 Uani ? ? 0.5
H(43) 0.294(3) 0.200(2) 0.379(2) 0.037 Uani ? ? 1
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 124 0.003 0.002 'International Tables'
H 0 156 0.000 0.000 'International Tables'
N 0 8 0.006 0.003 'International Tables'
Co 0 2 0.349 0.972 'International Tables'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Co(1) N(2) 66.0(1) ? ? ? yes
N(1) Co(1) N(3) 134.6(1) ? ? ? yes
N(1) Co(1) N(3) 134.6(1) ? ? ? yes
N(2) Co(1) N(3) 134.8(1) ? ? ? yes
N(2) Co(1) N(3) 134.8(1) ? ? ? yes
N(3) Co(1) N(3) 65.9(2) ? ? ? yes
Co(1) N(1) C(1) 138.2(3) ? ? ? yes
Co(1) N(1) C(5) 93.2(3) ? ? ? yes
C(1) N(1) C(5) 128.7(4) ? ? ? yes
Co(1) N(2) C(3) 136.5(3) ? ? ? yes
Co(1) N(2) C(5) 92.5(3) ? ? ? yes
C(3) N(2) C(5) 131.0(4) ? ? ? yes
Co(1) N(3) C(19) 136.4(2) ? ? ? yes
Co(1) N(3) C(22) 92.6(2) ? ? ? yes
C(19) N(3) C(22) 131.0(3) ? ? ? yes
N(1) C(1) C(2) 109.1(3) ? ? ? yes
N(1) C(1) C(2) 109.1(3) ? ? ? yes
C(2) C(1) C(2) 108.1(4) ? ? ? yes
N(2) C(3) C(4) 109.1(3) ? ? ? yes
N(2) C(3) C(4) 109.1(3) ? ? ? yes
C(4) C(3) C(4) 108.3(4) ? ? ? yes
N(1) C(5) N(2) 108.3(4) ? ? ? yes
N(1) C(5) C(6) 125.1(4) ? ? ? yes
N(2) C(5) C(6) 126.5(4) ? ? ? yes
C(5) C(6) C(7) 121.0(2) ? ? ? yes
C(5) C(6) C(7) 121.0(2) ? ? ? yes
C(7) C(6) C(7) 118.0(4) ? ? ? yes
C(6) C(7) C(8) 120.0(3) ? ? ? yes
C(6) C(7) C(10) 121.2(3) ? ? ? yes
C(8) C(7) C(10) 118.8(3) ? ? ? yes
C(7) C(8) C(9) 122.0(3) ? ? ? yes
C(8) C(9) C(8) 118.0(4) ? ? ? yes
C(7) C(10) C(11) 120.8(3) ? ? ? yes
C(7) C(10) C(15) 120.4(3) ? ? ? yes
C(11) C(10) C(15) 118.7(3) ? ? ? yes
C(10) C(11) C(12) 119.2(3) ? ? ? yes
C(10) C(11) C(16) 121.3(3) ? ? ? yes
C(12) C(11) C(16) 119.3(3) ? ? ? yes
C(11) C(12) C(13) 121.7(3) ? ? ? yes
C(12) C(13) C(14) 118.0(3) ? ? ? yes
C(12) C(13) C(17) 121.3(3) ? ? ? yes
C(14) C(13) C(17) 120.7(3) ? ? ? yes
C(13) C(14) C(15) 122.0(3) ? ? ? yes
C(10) C(15) C(14) 119.1(3) ? ? ? yes
C(10) C(15) C(18) 120.1(3) ? ? ? yes
C(14) C(15) C(18) 120.4(3) ? ? ? yes
N(3) C(19) C(20) 109.4(3) ? ? ? yes
N(3) C(19) C(21) 109.5(3) ? ? ? yes
C(20) C(19) C(21) 108.0(3) ? ? ? yes
N(3) C(22) N(3) 108.8(4) ? ? ? yes
N(3) C(22) C(23) 125.6(2) ? ? ? yes
N(3) C(22) C(23) 125.6(2) ? ? ? yes
C(22) C(23) C(24) 121.7(4) ? ? ? yes
C(22) C(23) C(28) 119.7(4) ? ? ? yes
C(24) C(23) C(28) 118.5(4) ? ? ? yes
C(23) C(24) C(25) 119.2(5) ? ? ? yes
C(23) C(24) C(29) 120.5(4) ? ? ? yes
C(25) C(24) C(29) 120.3(4) ? ? ? yes
C(24) C(25) C(26) 122.0(5) ? ? ? yes
C(25) C(26) C(27) 119.1(5) ? ? ? yes
C(26) C(27) C(28) 121.3(5) ? ? ? yes
C(23) C(28) C(27) 120.0(4) ? ? ? yes
C(23) C(28) C(35) 120.9(4) ? ? ? yes
C(27) C(28) C(35) 119.1(4) ? ? ? yes
C(24) C(29) C(30) 120.4(2) ? ? ? yes
C(24) C(29) C(30) 120.4(2) ? ? ? yes
C(30) C(29) C(30) 119.3(5) ? ? ? yes
C(29) C(30) C(31) 119.0(4) ? ? ? yes
C(29) C(30) C(33) 121.3(3) ? ? ? yes
C(31) C(30) C(33) 119.6(3) ? ? ? yes
C(30) C(31) C(32) 121.7(4) ? ? ? yes
C(31) C(32) C(31) 117.8(5) ? ? ? yes
C(31) C(32) C(34) 121.1(2) ? ? ? yes
C(31) C(32) C(34) 121.1(2) ? ? ? yes
C(28) C(35) C(36) 120.5(2) ? ? ? yes
C(28) C(35) C(36) 120.5(2) ? ? ? yes
C(36) C(35) C(36) 119.0(4) ? ? ? yes
C(35) C(36) C(37) 119.3(3) ? ? ? yes
C(35) C(36) C(39) 120.5(3) ? ? ? yes
C(37) C(36) C(39) 120.0(3) ? ? ? yes
C(36) C(37) C(38) 121.8(3) ? ? ? yes
C(37) C(38) C(37) 117.6(4) ? ? ? yes
C(37) C(38) C(40) 121.2(2) ? ? ? yes
C(37) C(38) C(40) 121.2(2) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co(1) N(1) 1.973(4) ? ? yes
Co(1) N(2) 1.992(4) ? ? yes
Co(1) N(3) 1.993(3) ? ? yes
Co(1) N(3) 1.993(3) ? ? yes
N(1) C(1) 1.444(6) ? ? yes
N(1) C(5) 1.334(6) ? ? yes
N(2) C(3) 1.456(6) ? ? yes
N(2) C(5) 1.329(6) ? ? yes
N(3) C(19) 1.448(4) ? ? yes
N(3) C(22) 1.334(4) ? ? yes
C(1) C(2) 1.527(4) ? ? yes
C(1) C(2) 1.527(4) ? ? yes
C(3) C(4) 1.527(4) ? ? yes
C(3) C(4) 1.527(4) ? ? yes
C(5) C(6) 1.517(6) ? ? yes
C(6) C(7) 1.412(4) ? ? yes
C(6) C(7) 1.412(4) ? ? yes
C(7) C(8) 1.385(4) ? ? yes
C(7) C(10) 1.500(4) ? ? yes
C(8) C(9) 1.385(4) ? ? yes
C(10) C(11) 1.405(4) ? ? yes
C(10) C(15) 1.405(4) ? ? yes
C(11) C(12) 1.388(5) ? ? yes
C(11) C(16) 1.518(5) ? ? yes
C(12) C(13) 1.387(5) ? ? yes
C(13) C(14) 1.380(5) ? ? yes
C(13) C(17) 1.515(5) ? ? yes
C(14) C(15) 1.384(4) ? ? yes
C(15) C(18) 1.509(5) ? ? yes
C(19) C(20) 1.527(5) ? ? yes
C(19) C(21) 1.528(5) ? ? yes
C(22) C(23) 1.522(6) ? ? yes
C(23) C(24) 1.416(7) ? ? yes
C(23) C(28) 1.421(7) ? ? yes
C(24) C(25) 1.386(7) ? ? yes
C(24) C(29) 1.505(7) ? ? yes
C(25) C(26) 1.376(7) ? ? yes
C(26) C(27) 1.389(7) ? ? yes
C(27) C(28) 1.375(7) ? ? yes
C(28) C(35) 1.502(7) ? ? yes
C(29) C(30) 1.400(4) ? ? yes
C(29) C(30) 1.400(4) ? ? yes
C(30) C(31) 1.395(5) ? ? yes
C(30) C(33) 1.513(5) ? ? yes
C(31) C(32) 1.390(4) ? ? yes
C(32) C(34) 1.517(7) ? ? yes
C(35) C(36) 1.401(4) ? ? yes
C(35) C(36) 1.401(4) ? ? yes
C(36) C(37) 1.397(4) ? ? yes
C(36) C(39) 1.511(5) ? ? yes
C(37) C(38) 1.390(4) ? ? yes
C(38) C(40) 1.500(7) ? ? yes
