#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:32:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/63/7046396.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_7046396
loop_
_publ_author_name
'Shiga, Misaki'
'Kawaguchi, Shogo'
'Fujibayashi, Masaru'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
'Akutagawa, Tomoyuki'
'Noro, Shin-Ichiro'
'Nakamura, Takayoshi'
'Tsunashima, Ryo'
_publ_section_title
;
 Chemo-chromism in an orthogonal dabco-based Co(ii) network assembled by
 methanol-coordination and hydrogen bond formation.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7656
_journal_page_last               7662
_journal_paper_doi               10.1039/c8dt01220b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C4 H8 Co0.25 N1.5 O0.5 S0.5'
_chemical_formula_weight         115.88
_chemical_name_common            1-pink
_chemical_name_systematic        MS001
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.2068(7)
_cell_length_b                   14.2130(10)
_cell_length_c                   21.8914(16)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0132
_cell_volume                     2242.3(3)
_computing_cell_refinement       Crystalclear
_computing_data_collection       Crystalclear
_computing_data_reduction        Crystalclear
_computing_molecular_graphics    pymol
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Yadokari
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14.7275
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7051
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.014
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.7397
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             980
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0764P)²+5.4572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1241
_reflns_number_total             1371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01220b2.cif
_cod_data_source_block           120kR
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046396.cif.
;
_cod_original_formula_sum        'C4 H8 Co0.25 N1.50 O0.50 S0.50'
_cod_database_code               7046396
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.852
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
N1 N 0.000000 0.1029(2) 0.43271(13) 0.0266(6) Uani 1 2 d S T P
C1 C 0.000000 0.1620(2) 0.39631(15) 0.0262(7) Uani 1 2 d S T P
S1 S 0.000000 0.24367(8) 0.34407(5) 0.0485(3) Uani 1 2 d S T P
N2 N -0.3177(4) 0.000000 0.500000 0.0173(6) Uani 1 2 d S T P
C2 C -0.3931(8) -0.0142(5) 0.5619(2) 0.0399(15) Uani 0.5 1 d . . P
H8 H -0.349(10) 0.036(6) 0.587(3) 0.041(18) Uiso 0.5 1 d . . P
H9 H -0.337(10) -0.041(5) 0.585(4) 0.04(2) Uiso 0.5 1 d . . P
C3 C -0.3932(7) -0.0851(4) 0.5251(3) 0.0405(15) Uani 0.5 1 d . . P
H10 H -0.347(6) -0.099(3) 0.570(2) 0.003(9) Uiso 0.5 1 d . . P
H11 H -0.341(9) -0.134(5) 0.514(3) 0.038(18) Uiso 0.5 1 d . . P
C4 C -0.3924(7) -0.0811(4) 0.4626(3) 0.0355(12) Uani 0.5 1 d . . P
H12 H -0.351(7) -0.138(4) 0.482(3) 0.014(12) Uiso 0.5 1 d . . P
H13 H -0.346(9) -0.089(5) 0.424(3) 0.041(18) Uiso 0.5 1 d . . P
O1 O 0.000000 0.09944(17) 0.56958(11) 0.0255(5) Uani 1 2 d S T P
H1 H 0.000000 0.085(3) 0.606(2) 0.040(12) Uiso 1 2 d S . P
C5 C 0.000000 0.1996(3) 0.56461(17) 0.0355(8) Uani 1 2 d S T P
H5 H 0.109(4) 0.225(2) 0.5859(16) 0.042(8) Uiso 1 1 d . . .
H5A H 0.000000 0.208(3) 0.517(2) 0.046(13) Uiso 1 2 d S . P
N3 N 0.000000 0.0728(3) 0.69119(14) 0.0413(8) Uani 1 2 d S T P
C6 C 0.1666(5) 0.0239(3) 0.71452(12) 0.0460(7) Uani 1 1 d . . .
H6 H 0.275(5) 0.058(2) 0.6995(15) 0.047(9) Uiso 1 1 d . . .
H6A H 0.166(4) -0.037(2) 0.7001(15) 0.038(8) Uiso 1 1 d . . .
C7 C 0.000000 0.1704(3) 0.71485(18) 0.0486(10) Uani 1 2 d S T P
H7 H -0.111208 0.203951 0.699716 0.058 Uiso 0.5 1 calc R U P
H7A H 0.111208 0.203951 0.699716 0.058 Uiso 0.5 1 calc R U P
Co1 Co 0.000000 0.000000 0.500000 0.0204(2) Uani 1 4 d S T P
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'
S S 0.1246 0.1234 '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
C1 N1 Co1 178.3(3) . .
N1 C1 S1 178.9(3) . .
C3 N2 C3 135.4(4) . 3_556
C3 N2 C2 52.6(4) . .
C3 N2 C2 109.1(4) 3_556 .
C3 N2 C2 109.1(4) . 3_556
C3 N2 C2 52.6(4) 3_556 3_556
C2 N2 C2 136.7(5) . 3_556
C3 N2 C4 107.4(4) . 3_556
C3 N2 C4 55.3(4) 3_556 3_556
C2 N2 C4 58.4(4) . 3_556
C2 N2 C4 105.2(4) 3_556 3_556
C3 N2 C4 55.3(4) . .
C3 N2 C4 107.4(4) 3_556 .
C2 N2 C4 105.2(4) . .
C2 N2 C4 58.4(4) 3_556 .
C4 N2 C4 138.3(4) 3_556 .
C3 N2 Co1 112.3(2) . .
C3 N2 Co1 112.3(2) 3_556 .
C2 N2 Co1 111.6(2) . .
C2 N2 Co1 111.6(2) 3_556 .
C4 N2 Co1 110.8(2) 3_556 .
C4 N2 Co1 110.8(2) . .
C4 C2 N2 62.1(3) 3_556 .
C4 C2 C2 90.2(3) 3_556 11_455
N2 C2 C2 111.6(2) . 11_455
C4 C2 C3 108.7(4) 3_556 11_455
N2 C2 C3 89.0(3) . 11_455
C2 C2 C3 39.9(3) 11_455 11_455
C4 C2 H8 61(5) 3_556 .
N2 C2 H8 108(5) . .
C2 C2 H8 109(4) 11_455 .
C3 C2 H8 149(4) 11_455 .
C4 C2 H9 136(6) 3_556 .
N2 C2 H9 120(6) . .
C2 C2 H9 122(5) 11_455 .
C3 C2 H9 115(6) 11_455 .
H8 C2 H9 80(7) . .
C4 C2 H10 159(2) 3_556 .
N2 C2 H10 99(2) . .
C2 C2 H10 105(2) 11_455 .
C3 C2 H10 77(2) 11_455 .
H8 C2 H10 124(5) . .
H9 C2 H10 44(6) . .
N2 C3 C3 112.3(2) . 11_455
N2 C3 C2 91.3(3) . 11_455
C3 C3 C2 39.9(3) 11_455 11_455
N2 C3 H9 83(3) . .
C3 C3 H9 106(3) 11_455 .
C2 C3 H9 70(3) 11_455 .
N2 C3 H10 113(3) . .
C3 C3 H10 109(2) 11_455 .
C2 C3 H10 88(2) 11_455 .
H9 C3 H10 35(3) . .
N2 C3 H11 115(5) . .
C3 C3 H11 117(5) 11_455 .
C2 C3 H11 152(5) 11_455 .
H9 C3 H11 118(6) . .
H10 C3 H11 88(5) . .
N2 C3 H12 97(2) . .
C3 C3 H12 104(2) 11_455 .
C2 C3 H12 142(3) 11_455 .
H9 C3 H12 148(4) . .
H10 C3 H12 121(4) . .
H11 C3 H12 33(5) . .
C2 C4 N2 59.5(3) 3_556 .
C2 C4 C4 89.8(3) 3_556 11_455
N2 C4 C4 110.8(2) . 11_455
C2 C4 H11 143(3) 3_556 .
N2 C4 H11 83(3) . .
C4 C4 H11 105(3) 11_455 .
C2 C4 H12 161(3) 3_556 .
N2 C4 H12 107(3) . .
C4 C4 H12 108(3) 11_455 .
H11 C4 H12 28(4) . .
C2 C4 H13 77(5) 3_556 .
N2 C4 H13 117(5) . .
C4 C4 H13 111(4) 11_455 .
H11 C4 H13 126(5) . .
H12 C4 H13 101(6) . .
C5 O1 Co1 128.5(2) . .
C5 O1 H1 109(3) . .
Co1 O1 H1 123(3) . .
O1 C5 H5 109.0(19) . .
O1 C5 H5A 101(3) . .
H5 C5 H5A 116(2) . .
O1 C5 H5 109.0(19) . 11
H5 C5 H5 106(4) . 11
H5A C5 H5 116(2) . 11
C6 N3 C6 108.7(4) 11 .
C6 N3 C7 108.6(2) 11 .
C6 N3 C7 108.6(2) . .
N3 C6 C6 110.21(16) . 10_557
N3 C6 H6 107(2) . .
C6 C6 H6 109.6(19) 10_557 .
N3 C6 H6A 109(2) . .
C6 C6 H6A 110(2) 10_557 .
H6 C6 H6A 111(3) . .
N3 C7 C7 110.5(2) . 10_557
N3 C7 H7 109.6 . .
C7 C7 H7 109.6 10_557 .
N3 C7 H7A 109.6 . .
C7 C7 H7A 109.6 10_557 .
H7 C7 H7A 108.1 . .
N1 Co1 N1 180.0 9_556 .
N1 Co1 O1 92.34(11) 9_556 9_556
N1 Co1 O1 87.66(11) . 9_556
N1 Co1 O1 87.66(11) 9_556 .
N1 Co1 O1 92.34(11) . .
O1 Co1 O1 180.0 9_556 .
N1 Co1 N2 90.000(1) 9_556 .
N1 Co1 N2 90.0 . .
O1 Co1 N2 90.000(1) 9_556 .
O1 Co1 N2 90.0 . .
N1 Co1 N2 90.0 9_556 9_556
N1 Co1 N2 90.000(1) . 9_556
O1 Co1 N2 90.0 9_556 9_556
O1 Co1 N2 90.000(1) . 9_556
N2 Co1 N2 180.0 . 9_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.157(4) .
N1 Co1 2.076(3) .
C1 S1 1.629(3) .
N2 C3 1.436(5) .
N2 C3 1.436(5) 3_556
N2 C2 1.474(5) .
N2 C2 1.474(5) 3_556
N2 C4 1.513(5) 3_556
N2 C4 1.513(5) .
N2 Co1 2.290(3) .
C2 C2 1.541(11) 11_455
C2 H8 0.95(8) .
C2 H9 0.76(7) .
C3 C3 1.539(9) 11_455
C3 H10 1.05(5) .
C3 H11 0.83(7) .
C4 C4 1.551(9) 11_455
C4 H12 0.96(5) .
C4 H13 0.92(7) .
O1 C5 1.427(4) .
O1 Co1 2.078(2) .
O1 H1 0.82(5) .
C5 H5 0.98(3) .
C5 H5A 1.05(5) .
C5 H5 0.98(3) 11
N3 C6 1.478(4) 11
N3 C6 1.478(4) .
N3 C7 1.481(6) .
C6 C6 1.554(5) 10_557
C6 H6 0.98(4) .
C6 H6A 0.92(3) .
C7 C7 1.539(8) 10_557
C7 H7 0.9900 .
C7 H7A 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
_geom_torsion_site_symmetry_4
C3 N2 C2 C4 -156.0(4) . 3_556
C3 N2 C2 C4 -22.9(4) 3_556 3_556
C2 N2 C2 C4 -78.2(3) 3_556 3_556
C4 N2 C2 C4 -137.9(4) . 3_556
Co1 N2 C2 C4 101.9(3) . 3_556
C3 N2 C2 C2 -77.9(3) . 11_455
C3 N2 C2 C2 55.3(3) 3_556 11_455
C2 N2 C2 C2 -0.001(3) 3_556 11_455
C4 N2 C2 C2 78.1(3) 3_556 11_455
C4 N2 C2 C2 -59.7(3) . 11_455
Co1 N2 C2 C2 179.999(2) . 11_455
C3 N2 C2 C3 -44.1(3) . 11_455
C3 N2 C2 C3 89.0(4) 3_556 11_455
C2 N2 C2 C3 33.73(19) 3_556 11_455
C4 N2 C2 C3 111.9(4) 3_556 11_455
C4 N2 C2 C3 -26.0(4) . 11_455
Co1 N2 C2 C3 -146.27(19) . 11_455
C3 N2 C3 C3 -0.004(1) 3_556 11_455
C2 N2 C3 C3 79.2(3) . 11_455
C2 N2 C3 C3 -55.7(3) 3_556 11_455
C4 N2 C3 C3 57.9(3) 3_556 11_455
C4 N2 C3 C3 -79.4(3) . 11_455
Co1 N2 C3 C3 179.999(1) . 11_455
C3 N2 C3 C2 -34.94(19) 3_556 11_455
C2 N2 C3 C2 44.2(4) . 11_455
C2 N2 C3 C2 -90.6(4) 3_556 11_455
C4 N2 C3 C2 22.9(4) 3_556 11_455
C4 N2 C3 C2 -114.3(4) . 11_455
Co1 N2 C3 C2 145.06(19) . 11_455
C3 N2 C4 C2 153.5(4) . 3_556
C3 N2 C4 C2 19.8(4) 3_556 3_556
C2 N2 C4 C2 136.0(5) . 3_556
C4 N2 C4 C2 76.8(3) 3_556 3_556
Co1 N2 C4 C2 -103.2(3) . 3_556
C3 N2 C4 C4 76.7(3) . 11_455
C3 N2 C4 C4 -57.0(3) 3_556 11_455
C2 N2 C4 C4 59.2(3) . 11_455
C2 N2 C4 C4 -76.8(3) 3_556 11_455
C4 N2 C4 C4 -0.004(1) 3_556 11_455
Co1 N2 C4 C4 179.998(1) . 11_455
C6 N3 C6 C6 -59.1(3) 11 10_557
C7 N3 C6 C6 58.9(2) . 10_557
C6 N3 C7 C7 59.0(2) 11 10_557
C6 N3 C7 C7 -59.0(2) . 10_557
