#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:08:54 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177756 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223920.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_7223920
loop_
_publ_author_name
'Yu, Tiantian'
'Wang, Shimin'
'Li, Xuemin'
'Gao, Xiaoli'
'Zhou, Chunlin'
'Cheng, Jiajia'
'Li, Baojun'
'Li, Jinpeng'
'Chang, Junbiao'
'Hou, Hongwei'
'Liu, Zhongyi'
_publ_section_title
;
 Roles of temperature, solvent, M/L ratios and anion in preparing
 complexes containing a Himta ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1350
_journal_paper_doi               10.1039/C5CE02277K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C16 H28 Co N10 O10'
_chemical_formula_weight         579.41
_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
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.47(3)
_cell_angle_beta                 107.46(3)
_cell_angle_gamma                95.08(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7702(16)
_cell_length_b                   9.0412(18)
_cell_length_c                   9.2461(18)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0825
_cell_measurement_theta_min      2.2752
_cell_volume                     613.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5983
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             301
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0370
_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)+(0.0345P)²+0.3676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                1958
_reflns_number_total             2153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02277k2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223915--7223923.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223920
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
C1 C 0.2554(4) -0.0716(3) 0.6547(3) 0.0440(7) Uani 1 1 d .
H1 H 0.1992 -0.1596 0.6743 0.062(9) Uiso 1 1 d R
C2 C 0.2238(4) -0.0205(3) 0.5157(3) 0.0482(7) Uani 1 1 d .
H2 H 0.1427 -0.0659 0.4240 0.076(11) Uiso 1 1 d R
C3 C 0.4272(4) 0.1339(3) 0.6865(3) 0.0366(6) Uani 1 1 d .
H3A H 0.5122 0.2163 0.7311 0.037(7) Uiso 1 1 d R
C4 C 0.3539(4) 0.2051(3) 0.4195(3) 0.0419(7) Uani 1 1 d .
H4A H 0.3203 0.1433 0.3226 0.052(9) Uiso 1 1 d R
H4B H 0.4805 0.2448 0.4435 0.054(9) Uiso 1 1 d R
C5 C 0.2427(3) 0.3329(3) 0.4028(3) 0.0332(6) Uani 1 1 d .
C6 C 0.1079(3) 0.3649(3) 0.2796(3) 0.0343(6) Uani 1 1 d .
H6 H 0.0589 0.2942 0.1921 0.067(10) Uiso 1 1 d R
C7 C -0.0353(3) 0.6037(3) 0.2267(3) 0.0377(6) Uani 1 1 d .
H7A H -0.0732 0.6741 0.2920 0.043(8) Uiso 1 1 d R
H7B H -0.1432 0.5481 0.1550 0.052(9) Uiso 1 1 d R
C8 C 0.0732(3) 0.6907(3) 0.1403(3) 0.0310(6) Uani 1 1 d .
Co1 Co 0.5000 0.0000 1.0000 0.02615(15) Uani 1 2 d S
H3W H 0.539(4) 0.314(3) 1.095(3) 0.050(8) Uiso 1 1 d .
H4W H 0.185(5) -0.037(4) 1.054(4) 0.070(12) Uiso 1 1 d .
H9W H 0.386(6) 0.494(5) 0.158(5) 0.099(15) Uiso 1 1 d .
H3WA H 0.656(4) 0.265(4) 0.999(4) 0.061(11) Uiso 1 1 d .
H4WA H 0.188(5) 0.093(4) 0.995(4) 0.077(12) Uiso 1 1 d .
H9WA H 0.567(7) 0.489(5) 0.296(6) 0.134(18) Uiso 1 1 d .
N1 N 0.3346(3) 0.1101(2) 0.5376(2) 0.0332(5) Uani 1 1 d .
N2 N 0.3828(3) 0.0266(2) 0.7630(2) 0.0308(5) Uani 1 1 d .
N3 N 0.0733(3) 0.5022(2) 0.3200(2) 0.0322(5) Uani 1 1 d .
N4 N 0.1803(3) 0.5559(2) 0.4608(3) 0.0408(5) Uani 1 1 d .
N5 N 0.2835(3) 0.4517(3) 0.5115(2) 0.0390(5) Uani 1 1 d .
O1 O 0.0240(3) 0.8144(2) 0.1055(3) 0.0538(6) Uani 1 1 d .
O2 O 0.1993(2) 0.6335(2) 0.1103(2) 0.0409(5) Uani 1 1 d .
O3 O 0.5959(3) 0.2283(2) 1.0464(2) 0.0399(5) Uani 1 1 d .
O4 O 0.2536(3) 0.0352(2) 1.0442(2) 0.0386(5) Uani 1 1 d .
O9 O 0.4904(4) 0.4543(3) 0.1858(3) 0.0593(6) Uani 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'
Co Co 0.3494 0.9721 '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'
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
C2 C1 N2 109.8(2) . .
C2 C1 H1 125.5 . .
N2 C1 H1 124.7 . .
C1 C2 N1 106.4(2) . .
C1 C2 H2 126.7 . .
N1 C2 H2 126.9 . .
N2 C3 N1 112.1(2) . .
N2 C3 H3A 123.9 . .
N1 C3 H3A 124.0 . .
N1 C4 C5 114.5(2) . .
N1 C4 H4A 108.5 . .
C5 C4 H4A 108.9 . .
N1 C4 H4B 108.8 . .
C5 C4 H4B 108.4 . .
H4A C4 H4B 107.5 . .
N5 C5 C6 108.1(2) . .
N5 C5 C4 121.5(2) . .
C6 C5 C4 129.8(2) . .
N3 C6 C5 104.7(2) . .
N3 C6 H6 134.5 . .
C5 C6 H6 120.8 . .
N3 C7 C8 111.4(2) . .
N3 C7 H7A 109.0 . .
C8 C7 H7A 108.8 . .
N3 C7 H7B 109.8 . .
C8 C7 H7B 109.7 . .
H7A C7 H7B 108.0 . .
O2 C8 O1 125.8(2) . .
O2 C8 C7 118.4(2) . .
O1 C8 C7 115.9(2) . .
O3 Co1 O3 180 . 2_657
O3 Co1 O4 87.59(9) . 2_657
O3 Co1 O4 92.41(9) 2_657 2_657
O3 Co1 O4 92.41(9) . .
O3 Co1 O4 87.59(9) 2_657 .
O4 Co1 O4 180 2_657 .
O3 Co1 N2 89.73(8) . 2_657
O3 Co1 N2 90.27(8) 2_657 2_657
O4 Co1 N2 91.39(8) 2_657 2_657
O4 Co1 N2 88.61(8) . 2_657
O3 Co1 N2 90.27(8) . .
O3 Co1 N2 89.73(8) 2_657 .
O4 Co1 N2 88.61(8) 2_657 .
O4 Co1 N2 91.39(8) . .
N2 Co1 N2 180 2_657 .
C3 N1 C2 106.9(2) . .
C3 N1 C4 126.3(2) . .
C2 N1 C4 126.8(2) . .
C3 N2 C1 104.7(2) . .
C3 N2 Co1 128.02(17) . .
C1 N2 Co1 127.05(16) . .
C6 N3 N4 111.4(2) . .
C6 N3 C7 129.4(2) . .
N4 N3 C7 118.2(2) . .
N5 N4 N3 106.5(2) . .
N4 N5 C5 109.3(2) . .
Co1 O3 H3W 127.3(15) . .
Co1 O3 H3WA 120(2) . .
H3W O3 H3WA 109(3) . .
Co1 O4 H4W 120(2) . .
Co1 O4 H4WA 119(3) . .
H4W O4 H4WA 107(3) . .
H9W O9 H9WA 113(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.360(4) .
C1 N2 1.371(3) .
C1 H1 0.9300 .
C2 N1 1.362(3) .
C2 H2 0.9293 .
C3 N2 1.325(3) .
C3 N1 1.338(3) .
C3 H3A 0.9295 .
C4 N1 1.475(3) .
C4 C5 1.493(4) .
C4 H4A 0.9686 .
C4 H4B 0.9696 .
C5 N5 1.358(3) .
C5 C6 1.367(3) .
C6 N3 1.341(3) .
C6 H6 0.9487 .
C7 N3 1.457(3) .
C7 C8 1.534(3) .
C7 H7A 0.9674 .
C7 H7B 0.9670 .
C8 O2 1.240(3) .
C8 O1 1.249(3) .
Co1 O3 2.0973(19) .
Co1 O3 2.0973(19) 2_657
Co1 O4 2.1195(19) 2_657
Co1 O4 2.1195(19) .
Co1 N2 2.148(2) 2_657
Co1 N2 2.148(2) .
N3 N4 1.343(3) .
N4 N5 1.315(3) .
O3 H3W 1.07(3) .
O3 H3WA 0.79(3) .
O4 H4W 0.84(4) .
O4 H4WA 0.82(4) .
O9 H9W 0.89(4) .
O9 H9WA 1.02(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9W O2 0.89(4) 1.98(4) 2.847(3) 164(4) .
O9 H9WA N4 1.02(5) 2.59(5) 3.507(4) 149(4) 2_666
O9 H9WA N5 1.02(5) 1.82(5) 2.838(3) 176(4) 2_666
O4 H4WA O1 0.82(4) 1.93(4) 2.728(3) 162(4) 2_566
O4 H4W O1 0.84(4) 1.94(4) 2.764(3) 171(3) 1_546
O3 H3WA O2 0.79(3) 1.95(3) 2.740(3) 176(3) 2_666
O3 H3W O9 1.07(3) 1.60(3) 2.651(3) 169(2) 1_556
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
N2 C1 C2 N1 0.7(3) .
N1 C4 C5 N5 70.6(3) .
N1 C4 C5 C6 -119.1(3) .
N5 C5 C6 N3 -0.1(3) .
C4 C5 C6 N3 -171.4(3) .
N3 C7 C8 O2 26.4(3) .
N3 C7 C8 O1 -154.0(2) .
N2 C3 N1 C2 -0.1(3) .
N2 C3 N1 C4 -178.4(2) .
C1 C2 N1 C3 -0.4(3) .
C1 C2 N1 C4 177.9(2) .
C5 C4 N1 C3 -85.4(3) .
C5 C4 N1 C2 96.7(3) .
N1 C3 N2 C1 0.6(3) .
N1 C3 N2 Co1 175.61(16) .
C2 C1 N2 C3 -0.8(3) .
C2 C1 N2 Co1 -175.91(19) .
O3 Co1 N2 C3 21.8(2) .
O3 Co1 N2 C3 -158.2(2) 2_657
O4 Co1 N2 C3 -65.8(2) 2_657
O4 Co1 N2 C3 114.2(2) .
N2 Co1 N2 C3 -93(100) 2_657
O3 Co1 N2 C1 -164.2(2) .
O3 Co1 N2 C1 15.8(2) 2_657
O4 Co1 N2 C1 108.2(2) 2_657
O4 Co1 N2 C1 -71.8(2) .
N2 Co1 N2 C1 81(100) 2_657
C5 C6 N3 N4 0.3(3) .
C5 C6 N3 C7 168.8(2) .
C8 C7 N3 C6 -82.1(3) .
C8 C7 N3 N4 85.8(3) .
C6 N3 N4 N5 -0.4(3) .
C7 N3 N4 N5 -170.4(2) .
N3 N4 N5 C5 0.3(3) .
C6 C5 N5 N4 -0.2(3) .
C4 C5 N5 N4 172.0(2) .
