#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200558.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_7200558
loop_
_publ_author_name
'Cao, Man-Li'
'Mo, Hao-Jun'
'Liang, Jin-Juan'
'Ye, Bao-Hui'
_publ_section_title
;
 Reversible single-crystal-to-single-crystal transformation driven by
 adsorption/desorption of water over organic solvents and thermal
 stimulation
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              784
_journal_paper_doi               10.1039/b817993j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C26 H16 Co N10 O2'
_chemical_formula_weight         559.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 121.714(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9626(13)
_cell_length_b                   17.913(3)
_cell_length_c                   11.0206(16)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.27
_cell_volume                     1169.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4798
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.8404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0437
_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)+(0.0709P)²+0.4484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1967
_reflns_number_total             2274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817993j.txt
_cod_data_source_block           complex_1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7200558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.5000 0.5000 0.5000 0.01785(17) Uani 1 2 d S . .
O1 O 0.2579(3) 0.43204(9) 0.49867(19) 0.0238(4) Uani 1 1 d . . .
N1 N 0.7286(5) 0.41411(15) 0.0445(3) 0.0435(6) Uani 1 1 d . . .
N2 N 0.3601(3) 0.41106(11) 0.3408(2) 0.0215(5) Uani 1 1 d . . .
N3 N 0.2468(4) 0.29984(12) 0.2076(2) 0.0292(5) Uani 1 1 d . . .
N4 N 0.1237(4) 0.32437(11) 0.3685(2) 0.0257(5) Uani 1 1 d . . .
N5 N -0.2464(4) 0.08077(11) 0.1310(2) 0.0233(5) Uani 1 1 d . . .
C1 C 0.6083(6) 0.35215(19) 0.0176(3) 0.0450(8) Uani 1 1 d . . .
H1A H 0.6068 0.3183 -0.0468 0.057(10) Uiso 1 1 d R . .
C2 C 0.4857(5) 0.33494(16) 0.0793(3) 0.0364(7) Uani 1 1 d . . .
H2A H 0.4031 0.2908 0.0556 0.059(11) Uiso 1 1 d R . .
C3 C 0.4861(4) 0.38396(14) 0.1771(3) 0.0255(6) Uani 1 1 d . . .
C4 C 0.6111(5) 0.44903(15) 0.2060(3) 0.0307(6) Uani 1 1 d . . .
H4A H 0.6161 0.4840 0.2699 0.045(9) Uiso 1 1 d R . .
C5 C 0.7282(5) 0.46082(18) 0.1380(3) 0.0404(7) Uani 1 1 d . . .
H5A H 0.8123 0.5045 0.1591 0.049(11) Uiso 1 1 d R . .
C6 C 0.3572(4) 0.36469(14) 0.2454(2) 0.0229(5) Uani 1 1 d . . .
C7 C 0.2426(4) 0.38883(13) 0.4030(3) 0.0209(5) Uani 1 1 d . . .
C8 C 0.1347(4) 0.28363(13) 0.2718(3) 0.0241(5) Uani 1 1 d . . .
C9 C 0.0074(4) 0.21143(14) 0.2290(3) 0.0253(6) Uani 1 1 d . . .
C10 C 0.0181(5) 0.16571(14) 0.1316(3) 0.0305(6) Uani 1 1 d . . .
H10A H 0.1105 0.1781 0.0971 0.043(9) Uiso 1 1 d R . .
C11 C -0.1100(5) 0.10143(14) 0.0864(3) 0.0283(6) Uani 1 1 d . . .
H11A H -0.1006 0.0710 0.0214 0.038(8) Uiso 1 1 d R . .
C12 C -0.2468(5) 0.12319(16) 0.2311(3) 0.0369(7) Uani 1 1 d . . .
H12A H -0.3347 0.1083 0.2675 0.029(7) Uiso 1 1 d R . .
C13 C -0.1221(5) 0.18812(16) 0.2823(3) 0.0383(7) Uani 1 1 d . . .
H13A H -0.1257 0.2159 0.3525 0.059(11) Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
O1 Co1 O1 180.00(7) . 3_666 ?
O1 Co1 N5 89.27(8) . 4_666 ?
O1 Co1 N5 90.73(8) 3_666 4_666 ?
O1 Co1 N5 90.73(8) . 2 ?
O1 Co1 N5 89.27(8) 3_666 2 ?
N5 Co1 N5 180.000(1) 4_666 2 ?
O1 Co1 N2 63.14(7) . . ?
O1 Co1 N2 116.86(7) 3_666 . ?
N5 Co1 N2 84.87(8) 4_666 . ?
N5 Co1 N2 95.13(8) 2 . ?
O1 Co1 N2 116.86(7) . 3_666 ?
O1 Co1 N2 63.14(7) 3_666 3_666 ?
N5 Co1 N2 95.13(8) 4_666 3_666 ?
N5 Co1 N2 84.87(8) 2 3_666 ?
N2 Co1 N2 180.00(7) . 3_666 ?
C7 O1 Co1 94.43(14) . . ?
C1 N1 C5 116.2(3) . . ?
C6 N2 C7 116.6(2) . . ?
C6 N2 Co1 154.78(17) . . ?
C7 N2 Co1 86.67(14) . . ?
C8 N3 C6 115.3(2) . . ?
C8 N4 C7 114.2(2) . . ?
C11 N5 C12 117.2(2) . . ?
C11 N5 Co1 115.66(16) . 2_545 ?
C12 N5 Co1 125.31(18) . 2_545 ?
N1 C1 C2 124.0(3) . . ?
C1 C2 C3 119.5(3) . . ?
C4 C3 C2 117.0(2) . . ?
C4 C3 C6 123.6(2) . . ?
C2 C3 C6 119.4(2) . . ?
C5 C4 C3 118.8(3) . . ?
N1 C5 C4 124.5(3) . . ?
N2 C6 N3 123.9(2) . . ?
N2 C6 C3 119.5(2) . . ?
N3 C6 C3 116.6(2) . . ?
O1 C7 N4 121.8(2) . . ?
O1 C7 N2 115.2(2) . . ?
N4 C7 N2 122.9(2) . . ?
N4 C8 N3 127.2(2) . . ?
N4 C8 C9 117.0(2) . . ?
N3 C8 C9 115.9(2) . . ?
C13 C9 C10 117.9(2) . . ?
C13 C9 C8 122.7(2) . . ?
C10 C9 C8 119.4(2) . . ?
C11 C10 C9 119.1(2) . . ?
N5 C11 C10 123.4(2) . . ?
N5 C12 C13 122.7(3) . . ?
C9 C13 C12 119.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0728(17) . ?
Co1 O1 2.0728(17) 3_666 ?
Co1 N5 2.148(2) 4_666 ?
Co1 N5 2.148(2) 2 ?
Co1 N2 2.1834(19) . ?
Co1 N2 2.1834(19) 3_666 ?
O1 C7 1.266(3) . ?
N1 C1 1.326(4) . ?
N1 C5 1.328(4) . ?
N2 C6 1.332(3) . ?
N2 C7 1.374(3) . ?
N3 C8 1.331(3) . ?
N3 C6 1.333(3) . ?
N4 C8 1.326(3) . ?
N4 C7 1.354(3) . ?
N5 C11 1.331(3) . ?
N5 C12 1.341(3) . ?
N5 Co1 2.148(2) 2_545 ?
C1 C2 1.377(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.388(4) . ?
C3 C6 1.484(3) . ?
C4 C5 1.383(4) . ?
C8 C9 1.497(3) . ?
C9 C13 1.375(4) . ?
C9 C10 1.383(3) . ?
C10 C11 1.379(3) . ?
C12 C13 1.382(4) . ?
