#------------------------------------------------------------------------------
#$Date: 2020-03-04 03:36:39 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/41/4134164.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_4134164
loop_
_publ_author_name
'Wang, Junhao'
'Zakrzewski, Jakub J.'
'Heczko, Michal'
'Zychowicz, Mikolaj'
'Nakagawa, Kosuke'
'Nakabayashi, Koji'
'Sieklucka, Barbara'
'Chorazy, Szymon'
'Ohkoshi, Shin-Ichi'
_publ_section_title
;
 Proton Conductive Luminescent Thermometer Based on Near-Infrared Emissive
 {YbCo₂} Molecular Nanomagnets.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3970
_journal_page_last               3979
_journal_paper_doi               10.1021/jacs.9b13147
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C12 H28 N, Co C6 N6, 2(H3 O)'
_chemical_formula_sum            'C18 H34 Co N7 O2'
_chemical_formula_weight         439.45
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-10-29T22:42:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0903(5)
_cell_length_b                   16.1879(7)
_cell_length_c                   14.6275(6)
_cell_measurement_reflns_used    21555
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.472
_cell_measurement_theta_min      3.44
_cell_measurement_wavelength     0.71075
_cell_volume                     2389.27(19)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.061
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21555
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.417
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.452
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1617
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+34.2218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
_refine_ls_wR_factor_ref         0.2664
_reflns_Friedel_coverage         0
_reflns_number_gt                2360
_reflns_number_total             2732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13147_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4134164--4134165.cif.'
_cod_database_code               4134164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1 0.36380(8) 0.25 0.0118(3) Uani 1 2 d S T P . .
C1 C 0.9022(9) 0.2799(5) 0.3091(5) 0.0179(17) Uani 1 1 d . . . . .
C2 C 0.8765(8) 0.3661(5) 0.1521(5) 0.0168(15) Uani 1 1 d . . . . .
C3 C 0.8995(8) 0.4451(5) 0.3111(5) 0.0156(16) Uani 1 1 d . . . . .
C4 C 0.4975(14) 0.1796(7) 0.1657(8) 0.056(3) Uani 1 1 d D . . . .
H4A H 0.470409 0.122051 0.179031 0.068 Uiso 1 1 calc R U . . .
H4B H 0.430328 0.203899 0.124312 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6176(18) 0.1787(12) 0.1221(16) 0.121(7) Uani 1 1 d D U . . .
H5A H 0.605753 0.225378 0.07921 0.145 Uiso 1 1 calc R U . . .
H5B H 0.675137 0.201249 0.17095 0.145 Uiso 1 1 calc R U . . .
C6 C 0.7095(19) 0.1312(12) 0.0738(15) 0.124(7) Uani 1 1 d D U . . .
H6A H 0.653978 0.105534 0.025715 0.149 Uiso 1 1 calc R U . . .
H6B H 0.728944 0.085836 0.117172 0.149 Uiso 1 1 calc R U . . .
C7 C 0.8292(12) 0.1412(8) 0.0298(9) 0.055(3) Uani 1 1 d D . . . .
H7A H 0.817827 0.130538 -0.035724 0.082 Uiso 1 1 calc R U . . .
H7B H 0.894073 0.102434 0.055029 0.082 Uiso 1 1 calc R U . . .
H7C H 0.86069 0.197939 0.038651 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5 0.3143(9) 0.25 0.063(6) Uani 1 2 d DS T P . .
H8A H 0.43944 0.329094 0.300652 0.076 Uiso 0.5 1 calc R U P A .
H8B H 0.58985 0.329094 0.271663 0.076 Uiso 0.5 1 calc R U P . .
C9 C 0.473(2) 0.3725(11) 0.1828(15) 0.051(6) Uani 0.5 1 d D U P A -1
H9A H 0.375257 0.378899 0.180867 0.061 Uiso 0.5 1 calc R U P A -1
H9B H 0.499296 0.347618 0.123751 0.061 Uiso 0.5 1 calc R U P A -1
C10 C 0.527(3) 0.4537(12) 0.1848(17) 0.070(7) Uani 0.5 1 d D U P A -1
H10A H 0.624762 0.446194 0.1859 0.084 Uiso 0.5 1 calc R U P A -1
H10B H 0.506293 0.478344 0.124553 0.084 Uiso 0.5 1 calc R U P A -1
C11 C 0.5 0.5161(15) 0.25 0.117(8) Uani 1 2 d DS TU P . .
H11A H 0.550972 0.565851 0.235086 0.175 Uiso 0.5 1 calc R U P A .
H11B H 0.405141 0.529078 0.249005 0.175 Uiso 0.5 1 calc R U P . .
H11C H 0.524927 0.49657 0.311034 0.175 Uiso 0.5 1 calc R U P . .
N1 N 0.8462(9) 0.2274(5) 0.3432(5) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.8036(8) 0.3705(5) 0.0935(5) 0.0269(17) Uani 1 1 d . . . . .
N3 N 0.8366(7) 0.4926(4) 0.3502(5) 0.0214(16) Uani 1 1 d . . . . .
N4 N 0.5 0.2261(11) 0.25 0.099(6) Uani 1 2 d S TU P A .
H4 H 0.400916 0.226092 0.251402 0.118 Uiso 0.5 1 calc R U P . .
O1 O 0.6885(5) 0.4058(3) -0.0586(4) 0.0132(11) Uani 1 1 d . . . . .
H1A H 0.731(9) 0.392(5) -0.011(6) 0.016 Uiso 1 1 d . U . . .
H1B H 0.686(8) 0.360(6) -0.096(6) 0.016 Uiso 1 1 d . U . . .
H1C H 0.737(9) 0.444(5) -0.092(6) 0.016 Uiso 1 1 d . U . . .
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 0 '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 0.006 '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
C1 Co1 C1 88.0(5) 4_755 . ?
C1 Co1 C3 178.2(4) 4_755 . ?
C1 Co1 C3 90.2(3) . . ?
C1 Co1 C3 90.2(3) 4_755 4_755 ?
C1 Co1 C3 178.2(4) . 4_755 ?
C3 Co1 C3 91.6(5) . 4_755 ?
C1 Co1 C2 91.0(4) 4_755 4_755 ?
C1 Co1 C2 90.7(4) . 4_755 ?
C3 Co1 C2 88.9(3) . 4_755 ?
C3 Co1 C2 89.5(3) 4_755 4_755 ?
C1 Co1 C2 90.7(4) 4_755 . ?
C1 Co1 C2 91.0(4) . . ?
C3 Co1 C2 89.5(3) . . ?
C3 Co1 C2 88.9(3) 4_755 . ?
C2 Co1 C2 177.7(5) 4_755 . ?
N1 C1 Co1 177.6(8) . . ?
N2 C2 Co1 177.5(8) . . ?
N3 C3 Co1 177.7(7) . . ?
C5 C4 N4 112.8(12) . . ?
C6 C5 C4 146.0(18) . . ?
C5 C6 C7 138.8(18) . . ?
C9 C8 N4 132.7(11) . . ?
C8 C9 C10 122(2) . . ?
C11 C10 C9 127(2) . . ?
C8 N4 C4 121.4(8) . 4_655 ?
C8 N4 C4 121.4(8) . . ?
C4 N4 C4 117.2(16) 4_655 . ?
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 C1 1.888(8) 4_755 ?
Co1 C1 1.888(8) . ?
Co1 C3 1.886(8) . ?
Co1 C3 1.886(8) 4_755 ?
Co1 C2 1.899(8) 4_755 ?
Co1 C2 1.899(8) . ?
C1 N1 1.136(11) . ?
C2 N2 1.131(10) . ?
C3 N3 1.150(10) . ?
C4 C5 1.369(15) . ?
C4 N4 1.446(14) . ?
C5 C6 1.397(9) . ?
C6 C7 1.378(14) . ?
C8 C9 1.389(15) . ?
C8 N4 1.43(2) . ?
C9 C10 1.426(17) . ?
C10 C11 1.417(10) . ?
