#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031540.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_7031540
loop_
_publ_author_name
'Mobin, Shaikh M.'
'Mohammad, Akbar'
_publ_section_title
;
 Retention of single crystals of two Co(ii) complexes during chemical
 reactions and rearrangement.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13032
_journal_paper_doi               10.1039/c4dt01312c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C14 H22 Co N4 O10'
_chemical_formula_weight         465.29
_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                96.823(6)
_cell_angle_beta                 113.416(8)
_cell_angle_gamma                109.189(6)
_cell_formula_units_Z            1
_cell_length_a                   7.7747(6)
_cell_length_b                   8.2003(5)
_cell_length_c                   8.8496(8)
_cell_measurement_reflns_used    4340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3238
_cell_measurement_theta_min      3.1261
_cell_volume                     468.29(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4269
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7778
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             241
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0233
_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)+(0.0316P)²+0.1524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                1485
_reflns_number_total             1642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01312c2.cif
_cod_data_source_block           smm022a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031539--7031543.cif.
;
_cod_original_cell_volume        468.28(6)
_cod_database_code               7031540
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
Co1 Co 1.0000 0.0000 1.0000 0.01326(12) Uani 1 2 d S
O1 O 1.13936(19) 0.28166(16) 1.07851(16) 0.0185(3) Uani 1 1 d .
O2 O 1.2658(2) -0.00280(19) 0.99060(17) 0.0182(3) Uani 1 1 d .
O3 O 1.6122(2) 0.31661(17) 1.19078(17) 0.0243(3) Uani 1 1 d .
O4 O 1.6843(2) 0.31668(17) 0.97715(17) 0.0263(3) Uani 1 1 d .
O5 O 1.7286(2) 0.56576(16) 1.13165(18) 0.0295(3) Uani 1 1 d .
N1 N 1.1346(2) 0.01057(18) 1.26717(18) 0.0150(3) Uani 1 1 d .
N2 N 1.6748(2) 0.39936(19) 1.09956(19) 0.0174(3) Uani 1 1 d .
C1 C 1.1768(3) -0.1293(2) 1.3088(2) 0.0175(4) Uani 1 1 d .
H1 H 1.1511 -0.2245 1.2192 0.021 Uiso 1 1 calc R
C2 C 1.2552(3) -0.1421(2) 1.4743(2) 0.0209(4) Uani 1 1 d .
H2 H 1.2793 -0.2449 1.4975 0.025 Uiso 1 1 calc R
C3 C 1.2980(3) -0.0020(2) 1.6059(2) 0.0218(4) Uani 1 1 d .
H3 H 1.3514 -0.0069 1.7214 0.026 Uiso 1 1 calc R
C4 C 1.2617(3) 0.1453(2) 1.5664(2) 0.0199(4) Uani 1 1 d .
H4 H 1.2934 0.2443 1.6554 0.024 Uiso 1 1 calc R
C5 C 1.1789(3) 0.1483(2) 1.3967(2) 0.0161(4) Uani 1 1 d .
C6 C 1.1359(3) 0.3073(2) 1.3522(2) 0.0197(4) Uani 1 1 d .
H6A H 1.1823 0.3985 1.4601 0.024 Uiso 1 1 calc R
H6B H 0.9853 0.2669 1.2842 0.024 Uiso 1 1 calc R
C7 C 1.2387(3) 0.3960(2) 1.2515(2) 0.0216(4) Uani 1 1 d .
H7A H 1.2300 0.5136 1.2500 0.026 Uiso 1 1 calc R
H7B H 1.3859 0.4180 1.3077 0.026 Uiso 1 1 calc R
H103 H 1.369(4) 0.085(3) 1.051(3) 0.030(7) Uiso 1 1 d .
H101 H 1.185(4) 0.333(3) 1.023(3) 0.039(7) Uiso 1 1 d .
H102 H 1.291(4) -0.095(4) 1.004(3) 0.049(8) 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'
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'
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
O1 Co1 O1 180.0 2_757 .
O1 Co1 O2 89.25(5) 2_757 2_757
O1 Co1 O2 90.75(5) . 2_757
O1 Co1 O2 90.75(5) 2_757 .
O1 Co1 O2 89.25(5) . .
O2 Co1 O2 180.000(1) 2_757 .
O1 Co1 N1 92.41(5) 2_757 .
O1 Co1 N1 87.59(5) . .
O2 Co1 N1 90.17(5) 2_757 .
O2 Co1 N1 89.83(5) . .
O1 Co1 N1 87.59(5) 2_757 2_757
O1 Co1 N1 92.41(5) . 2_757
O2 Co1 N1 89.83(5) 2_757 2_757
O2 Co1 N1 90.17(5) . 2_757
N1 Co1 N1 180.000(1) . 2_757
C7 O1 Co1 126.27(11) . .
C7 O1 H101 109.7(18) . .
Co1 O1 H101 119.2(17) . .
Co1 O2 H103 114.7(16) . .
Co1 O2 H102 117.6(18) . .
H103 O2 H102 108(2) . .
C1 N1 C5 117.65(15) . .
C1 N1 Co1 117.99(11) . .
C5 N1 Co1 124.36(11) . .
O5 N2 O4 119.68(14) . .
O5 N2 O3 119.72(14) . .
O4 N2 O3 120.60(14) . .
N1 C1 C2 123.57(16) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 118.51(17) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 118.77(17) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 119.85(17) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 121.59(16) . .
N1 C5 C6 118.21(15) . .
C4 C5 C6 120.19(16) . .
C5 C6 C7 114.48(14) . .
C5 C6 H6A 108.6 . .
C7 C6 H6A 108.6 . .
C5 C6 H6B 108.6 . .
C7 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
O1 C7 C6 109.93(14) . .
O1 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
O1 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0897(12) 2_757
Co1 O1 2.0897(12) .
Co1 O2 2.1081(12) 2_757
Co1 O2 2.1081(12) .
Co1 N1 2.1489(14) .
Co1 N1 2.1489(14) 2_757
O1 C7 1.436(2) .
O1 H101 0.80(2) .
O2 H103 0.80(3) .
O2 H102 0.86(3) .
O3 N2 1.2546(19) .
O4 N2 1.2493(19) .
O5 N2 1.2474(19) .
N1 C1 1.346(2) .
N1 C5 1.353(2) .
C1 C2 1.377(3) .
C1 H1 0.9500 .
C2 C3 1.382(3) .
C2 H2 0.9500 .
C3 C4 1.381(3) .
C3 H3 0.9500 .
C4 C5 1.386(3) .
C4 H4 0.9500 .
C5 C6 1.507(2) .
C6 C7 1.517(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
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
O1 Co1 O1 C7 172(100) 2_757
O2 Co1 O1 C7 79.96(14) 2_757
O2 Co1 O1 C7 -100.04(14) .
N1 Co1 O1 C7 -10.17(14) .
N1 Co1 O1 C7 169.83(14) 2_757
O1 Co1 N1 C1 28.05(12) 2_757
O1 Co1 N1 C1 -151.95(12) .
O2 Co1 N1 C1 117.30(12) 2_757
O2 Co1 N1 C1 -62.70(12) .
N1 Co1 N1 C1 171(100) 2_757
O1 Co1 N1 C5 -151.58(13) 2_757
O1 Co1 N1 C5 28.42(13) .
O2 Co1 N1 C5 -62.32(13) 2_757
O2 Co1 N1 C5 117.68(13) .
N1 Co1 N1 C5 -9(100) 2_757
C5 N1 C1 C2 2.4(2) .
Co1 N1 C1 C2 -177.27(14) .
N1 C1 C2 C3 -1.7(3) .
C1 C2 C3 C4 -0.4(3) .
C2 C3 C4 C5 1.6(3) .
C1 N1 C5 C4 -1.1(2) .
Co1 N1 C5 C4 178.56(12) .
C1 N1 C5 C6 178.97(15) .
Co1 N1 C5 C6 -1.4(2) .
C3 C4 C5 N1 -0.9(3) .
C3 C4 C5 C6 179.08(16) .
N1 C5 C6 C7 -55.7(2) .
C4 C5 C6 C7 124.35(17) .
Co1 O1 C7 C6 -31.6(2) .
C5 C6 C7 O1 72.1(2) .
