#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023441.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_7023441
loop_
_publ_author_name
'Ramidi, Punnamchandar'
'Gerasimchuk, Nikolay'
'Gartia, Yashraj'
'Felton, Charlette M.'
'Ghosh, Anindya'
_publ_section_title
;
 Synthesis and characterization of Co(III) amidoamine complexes: influence
 of substituents of the ligand on catalytic cyclic carbonate synthesis
 from epoxide and carbon dioxide.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13151
_journal_page_last               13160
_journal_paper_doi               10.1039/c3dt51352a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C9.45 H10 Br Co0.5 Li0.5 N3.24 O'
_chemical_formula_weight         297.71
_chemical_melting_point          'decomposes upon heating'
_chemical_name_common            'A-Ghosh sample 1'
_chemical_name_systematic
; 
 Li-salt of Co(III)-dibromide complex with amidate ligand, CH3CN 
solvate 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.0155(12)
_cell_length_b                   17.429(2)
_cell_length_c                   15.794(2)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.17
_cell_measurement_theta_min      2.19
_cell_volume                     2481.7(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega scans - full sphere'
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14362
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    3.938
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2005)'
_exptl_crystal_colour            dark-brown-black
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1179
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+3.7115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2136
_reflns_number_total             2756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51352a.txt
_cod_data_source_block           ng-main-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        2481.8(6)
_cod_original_sg_symbol_Hall     'c 2c2'
_cod_original_formula_sum        'C9.45 H10 Br Co0.50 Li0.50 N3.24 O'
_cod_database_code               7023441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 1.15315(5) -0.2500 0.01709(19) Uani 1 2 d S . .
N1 N 0.1123(5) 1.2226(2) -0.1766(2) 0.0264(10) Uani 1 1 d U . .
H1A H 0.1721 1.2533 -0.2094 0.032 Uiso 1 1 calc R . .
H1B H 0.0473 1.2539 -0.1478 0.032 Uiso 1 1 calc R . .
C1 C 0.2071(4) 1.1794(3) -0.1135(2) 0.0248(10) Uani 1 1 d DU . .
C2 C 0.1500(7) 1.1983(4) -0.0229(3) 0.0429(16) Uani 1 1 d . . .
H2A H 0.1735 1.2518 -0.0092 0.064 Uiso 1 1 calc R . .
H2B H 0.1982 1.1643 0.0182 0.064 Uiso 1 1 calc R . .
H2C H 0.0424 1.1908 -0.0206 0.064 Uiso 1 1 calc R . .
C3 C 0.3669(6) 1.1996(3) -0.1241(4) 0.0385(15) Uani 1 1 d . . .
H3A H 0.4004 1.1838 -0.1805 0.058 Uiso 1 1 calc R . .
H3B H 0.4257 1.1731 -0.0809 0.058 Uiso 1 1 calc R . .
H3C H 0.3794 1.2552 -0.1178 0.058 Uiso 1 1 calc R . .
C4 C 0.1857(4) 1.0932(3) -0.1282(2) 0.0204(9) Uani 1 1 d DU . .
O1 O 0.2566(3) 1.04728(19) -0.08248(19) 0.0299(9) Uani 1 1 d DU A .
N2 N 0.0924(3) 1.0751(2) -0.1891(2) 0.0193(8) Uani 1 1 d DU . .
C5 C 0.0516(3) 1.0005(3) -0.2166(2) 0.0274(11) Uani 1 1 d DU . .
C6 C 0.1030(4) 0.9318(3) -0.1834(3) 0.0405(14) Uani 1 1 d DU . .
H6 H 0.1728 0.9316 -0.1384 0.049 Uiso 1 1 calc R . .
C7 C 0.0509(5) 0.8630(3) -0.2172(3) 0.055(2) Uani 1 1 d DU . .
H7 H 0.0855 0.8157 -0.1949 0.065 Uiso 1 1 calc R . .
Br1 Br 0.20440(6) 1.15751(4) -0.34998(3) 0.03421(16) Uani 1 1 d . . .
Li1 Li 0.3618(14) 1.0000 0.0000 0.038(3) Uani 1 2 d SU . .
N3 N 0.5846(11) 1.0000 0.0000 0.052(4) Uani 0.2635(18) 1 d PDU A 1
C8 C 0.7122(11) 1.0000 0.0000 0.044(4) Uani 0.2635(18) 1 d PDU A 1
C9 C 0.8732(11) 1.0000 0.0000 0.060(6) Uani 0.2635(18) 1 d PDU A 1
N3A N 0.5113(14) 0.9250(10) -0.0584(10) 0.090(5) Uani 0.473(4) 1 d PDU A 2
C8A C 0.6359(13) 0.9282(9) -0.0746(9) 0.060(4) Uani 0.473(4) 1 d PDU A 2
C9A C 0.7963(15) 0.9310(7) -0.0896(8) 0.048(3) Uani 0.473(4) 1 d PDU A 2
N4 N 0.498(13) 0.900(6) -0.128(9) 0.076(4) Uani 0.055(4) 1 d PDU B 1
C10 C 0.483(18) 0.942(7) -0.185(8) 0.050(4) Uani 0.055(4) 1 d PDU B 1
C11 C 0.5000 1.001(9) -0.2500 0.048(5) Uani 0.055(4) 2 d SPDU . 1
N4A N 0.4644(15) 0.8720(6) -0.2062(11) 0.076(4) Uani 0.445(4) 1 d PDU . 2
C10A C 0.488(2) 0.9370(7) -0.2172(10) 0.050(4) Uani 0.445(4) 1 d PDU . 2
C11A C 0.524(3) 1.0154(6) -0.245(3) 0.048(5) Uani 0.445(4) 1 d PDU . 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
N2 Co1 N2 86.2(2) 3_554 .
N2 Co1 N1 171.29(18) 3_554 .
N2 Co1 N1 85.11(17) . .
N2 Co1 N1 85.11(17) 3_554 3_554
N2 Co1 N1 171.29(18) . 3_554
N1 Co1 N1 103.6(2) . 3_554
N2 Co1 Br1 91.09(5) 3_554 3_554
N2 Co1 Br1 91.53(5) . 3_554
N1 Co1 Br1 89.31(13) . 3_554
N1 Co1 Br1 88.47(13) 3_554 3_554
N2 Co1 Br1 91.53(5) 3_554 .
N2 Co1 Br1 91.09(4) . .
N1 Co1 Br1 88.47(13) . .
N1 Co1 Br1 89.31(13) 3_554 .
Br1 Co1 Br1 176.42(5) 3_554 .
C1 N1 Co1 111.9(3) . .
C1 N1 H1A 109.2 . .
Co1 N1 H1A 109.2 . .
C1 N1 H1B 109.2 . .
Co1 N1 H1B 109.2 . .
H1A N1 H1B 107.9 . .
C3 C1 N1 110.7(4) . .
C3 C1 C4 109.6(3) . .
N1 C1 C4 108.5(4) . .
C3 C1 C2 111.9(4) . .
N1 C1 C2 108.2(4) . .
C4 C1 C2 107.8(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O1 C4 N2 126.5(4) . .
O1 C4 C1 118.3(4) . .
N2 C4 C1 115.2(4) . .
C4 O1 Li1 166.6(3) . .
C4 N2 C5 127.5(4) . .
C4 N2 Co1 119.3(3) . .
C5 N2 Co1 113.3(3) . .
C6 C5 C5 120.3(3) . 3_554
C6 C5 N2 126.1(4) . .
C5 C5 N2 113.6(3) 3_554 .
C5 C6 C7 119.1(5) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C7 C7 C6 120.7(3) 3_554 .
C7 C7 H7 119.7 3_554 .
C6 C7 H7 119.7 . .
O1 Li1 O1 116.8(7) 4_575 .
O1 Li1 N3 121.6(4) 4_575 .
O1 Li1 N3 121.6(4) . .
O1 Li1 N3A 107.8(4) 4_575 4_575
O1 Li1 N3A 111.7(4) . 4_575
N3 Li1 N3A 49.9(6) . 4_575
O1 Li1 N3A 111.7(4) 4_575 .
O1 Li1 N3A 107.8(4) . .
N3 Li1 N3A 49.9(6) . .
N3A Li1 N3A 99.8(12) 4_575 .
C8 N3 Li1 180.0 . .
N3 C8 C9 180.0 . .
C8A N3A Li1 134.0(17) . .
N3A C8A C9A 176.3(15) . .
N4 C10 C11 166(10) . .
C10 C11 C10 90(10) . 3_654
C10A N4A N4A 77.7(11) . 3_654
C10A N4A C10A 37.4(12) . 3_654
N4A N4A C10A 41.8(6) 3_654 3_654
C10A C10A N4A 100.5(12) 3_654 .
C10A C10A C11A 70.6(18) 3_654 .
N4A C10A C11A 171(2) . .
C10A C10A C11A 67.7(16) 3_654 3_654
N4A C10A C11A 159(2) . 3_654
C11A C10A C11A 18(2) . 3_654
C10A C10A N4A 42.1(6) 3_654 3_654
N4A C10A N4A 60.5(14) . 3_654
C11A C10A N4A 110.7(19) . 3_654
C11A C10A N4A 109.9(18) 3_654 3_654
C11A C11A C10A 84(3) 3_654 .
C11A C11A C10A 77(4) 3_654 3_654
C10A C11A C10A 41.7(13) . 3_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.862(4) 3_554
Co1 N2 1.862(4) .
Co1 N1 1.958(4) .
Co1 N1 1.958(4) 3_554
Co1 Br1 2.4279(5) 3_554
Co1 Br1 2.4279(5) .
N1 C1 1.514(6) .
N1 H1A 0.9200 .
N1 H1B 0.9200 .
C1 C3 1.492(6) .
C1 C4 1.533(7) .
C1 C2 1.556(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 O1 1.253(5) .
C4 N2 1.316(6) .
O1 Li1 1.810(8) .
N2 C5 1.419(6) .
C5 C6 1.387(7) .
C5 C5 1.407(9) 3_554
C6 C7 1.393(8) .
C6 H6 0.9500 .
C7 C7 1.385(12) 3_554
C7 H7 0.9500 .
Li1 O1 1.810(7) 4_575
Li1 N3 2.009(17) .
Li1 N3A 2.092(16) 4_575
Li1 N3A 2.092(16) .
N3 C8 1.150(4) .
C8 C9 1.451(4) .
N3A C8A 1.154(13) .
C8A C9A 1.466(13) .
N4 C10 1.160(18) .
C10 C11 1.468(18) .
C11 C10 1.468(18) 3_654
N4A C10A 1.167(13) .
N4A N4A 1.52(3) 3_654
N4A C10A 1.711(19) 3_654
C10A C10A 1.06(3) 3_654
C10A C11A 1.469(14) .
C10A C11A 1.50(3) 3_654
C10A N4A 1.711(19) 3_654
C11A C11A 0.47(6) 3_654
C11A C10A 1.50(3) 3_654
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Co1 N1 C1 -1.3(11) 3 .
N2 Co1 N1 C1 -0.3(2) . .
N1 Co1 N1 C1 179.6(3) 3 .
Br1 Co1 N1 C1 91.3(2) 3 .
Br1 Co1 N1 C1 -91.5(2) . .
Co1 N1 C1 C3 120.9(4) . .
Co1 N1 C1 C4 0.6(3) . .
Co1 N1 C1 C2 -116.1(4) . .
C3 C1 C4 O1 58.2(3) . .
N1 C1 C4 O1 179.3(2) . .
C2 C1 C4 O1 -63.8(3) . .
C3 C1 C4 N2 -121.8(3) . .
N1 C1 C4 N2 -0.7(2) . .
C2 C1 C4 N2 116.2(3) . .
N2 C4 O1 Li1 -158.5(17) . .
C1 C4 O1 Li1 21.5(17) . .
O1 C4 N2 C5 -0.10(7) . .
C1 C4 N2 C5 179.89(5) . .
O1 C4 N2 Co1 -179.47(9) . .
C1 C4 N2 Co1 0.51(10) . .
N2 Co1 N2 C4 179.73(8) 3 .
N1 Co1 N2 C4 -0.13(13) . .
N1 Co1 N2 C4 -179.3(9) 3 .
Br1 Co1 N2 C4 -89.29(6) 3 .
Br1 Co1 N2 C4 88.26(6) . .
N2 Co1 N2 C5 0.27(5) 3 .
N1 Co1 N2 C5 -179.58(15) . .
N1 Co1 N2 C5 1.2(9) 3 .
Br1 Co1 N2 C5 91.25(8) 3 .
Br1 Co1 N2 C5 -91.19(8) . .
C4 N2 C5 C6 0.30(9) . .
Co1 N2 C5 C6 179.71(5) . .
C4 N2 C5 C5 179.84(5) . 3
Co1 N2 C5 C5 -0.76(13) . 3
C5 C5 C6 C7 -0.06(3) 3 .
N2 C5 C6 C7 179.45(9) . .
C5 C6 C7 C7 -0.04(3) . 3
C4 O1 Li1 O1 89.4(16) . 4_575
C4 O1 Li1 N3 -90.6(16) . .
C4 O1 Li1 N3A -35(2) . 4_575
C4 O1 Li1 N3A -143.8(14) . .
O1 Li1 N3 C8 0.0 4_575 .
O1 Li1 N3 C8 0.0 . .
N3A Li1 N3 C8 0.0 4_575 .
N3A Li1 N3 C8 0.0 . .
Li1 N3 C8 C9 0.0 . .
O1 Li1 N3A C8A -130.6(15) 4_575 .
O1 Li1 N3A C8A 99.6(17) . .
N3 Li1 N3A C8A -17.0(14) . .
N3A Li1 N3A C8A -17.0(14) 4_575 .
Li1 N3A C8A C9A 85(31) . .
N4 C10 C11 C10 113(67) . 3_655
N4A N4A C10A C10A 14(3) 3_655 3_655
N4A N4A C10A C11A 10(15) 3_655 .
C10A N4A C10A C11A -4(13) 3_655 .
N4A N4A C10A C11A 68(6) 3_655 3_655
C10A N4A C10A C11A 54(5) 3_655 3_655
C10A N4A C10A N4A -14(3) 3_655 3_655
C10A C10A C11A C11A 77(10) 3_655 3_655
N4A C10A C11A C11A 81(16) . 3_655
N4A C10A C11A C11A 90(10) 3_655 3_655
N4A C10A C11A C10A 4(13) . 3_655
C11A C10A C11A C10A -77(10) 3_655 3_655
N4A C10A C11A C10A 13.3(14) 3_655 3_655
