#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:51:58 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560183.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_1560183
loop_
_publ_author_name
'Wang, Junhao'
'Zakrzewski, Jakub J.'
'Zychowicz, Mikolaj'
'Vieru, Veacheslav'
'Chibotaru, Liviu F.'
'Nakabayashi, Koji'
'Chorazy, Szymon'
'Ohkoshi, Shin-Ichi'
_publ_section_title
;
 Holmium(iii) molecular nanomagnets for optical thermometry exploring the
 luminescence re-absorption effect.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              730
_journal_page_last               741
_journal_paper_doi               10.1039/d0sc04871b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C26 H24 Co Ho N10 O6, 2(H2O)'
_chemical_formula_sum            'C26 H28 Co Ho N10 O8'
_chemical_formula_weight         832.44
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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             2019-08-23T12:28:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7754(11)
_cell_length_b                   14.9336(11)
_cell_length_c                   14.0276(8)
_cell_measurement_reflns_used    14806
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      3.091
_cell_measurement_wavelength     0.71075
_cell_volume                     3095.2(4)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.031
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14806
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.091
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.971
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+31.6492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.058
_reflns_Friedel_coverage         0
_reflns_number_gt                1902
_reflns_number_total             1920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04871b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1560183--1560185.cif.'
_cod_database_code               1560183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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_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
Ho1 Ho 0.5 0.44775(2) 0.25 0.00483(8) Uani 1 4 d S T P . .
Co1 Co 0.5 0.81667(5) 0.25 0.00631(17) Uani 1 4 d S T P . .
N2 N 0.5 1.0212(3) 0.25 0.0112(11) Uani 1 4 d S T P . .
N1 N 0.5 0.6125(3) 0.25 0.0045(9) Uani 1 4 d S TU P . .
O3 O 0.4058(2) 0.3179(2) 0.25 0.0390(12) Uani 1 2 d S TU P . .
H3A H 0.34871 0.326919 0.280472 0.059 Uiso 0.5 1 d R U P . .
H3B H 0.429245 0.269743 0.287362 0.059 Uiso 0.5 1 d R U P . .
C1 C 0.5 0.6917(4) 0.25 0.0052(11) Uani 1 4 d S TU P . .
C3 C 0.5 0.8173(3) 0.1144(3) 0.0098(8) Uani 1 2 d S T P . .
C2 C 0.5 0.9441(5) 0.25 0.0122(12) Uani 1 4 d S T P . .
N3 N 0.5 0.8185(3) 0.0326(3) 0.0157(8) Uani 1 2 d S T P . .
C4 C 0.6285(3) 0.8157(3) 0.25 0.0251(13) Uani 1 2 d S TU P . .
O1S O 0.4315(3) 0.1742(3) 0.1507(3) 0.0115(9) Uani 0.5 1 d G . P . .
H1SA H 0.448521 0.124868 0.178231 0.017 Uiso 0.5 1 d G U P . .
H1SB H 0.460782 0.180794 0.097349 0.017 Uiso 0.5 1 d G U P . .
N4 N 0.7052(4) 0.8139(4) 0.25 0.075(2) Uani 1 2 d S TU P . .
C5 C 0.6832(4) 0.5416(4) 0.1380(4) 0.0112(12) Uani 0.5 1 d . . P A 1
O1 O 0.6372(3) 0.4922(3) 0.1941(3) 0.0128(9) Uani 0.5 1 d . . P A 1
C9 C 0.7785(5) 0.5487(5) 0.1480(6) 0.0213(15) Uani 0.5 1 d . . P A 1
H9 H 0.807956 0.520486 0.200187 0.026 Uiso 0.5 1 calc R U P A 1
C7 C 0.6979(6) 0.6358(5) -0.0016(5) 0.0261(18) Uani 0.5 1 d . . P A 1
H7 H 0.671152 0.666348 -0.053887 0.031 Uiso 0.5 1 calc R U P A 1
C8 C 0.8276(6) 0.5955(6) 0.0834(7) 0.035(2) Uani 0.5 1 d . . P A 1
H8 H 0.891549 0.598416 0.089846 0.042 Uiso 0.5 1 calc R U P A 1
N5 N 0.7870(8) 0.6382(8) 0.0100(8) 0.028(3) Uani 0.5 1 d . . P A 1
H5N H 0.820349 0.668181 -0.030994 0.10(5) Uiso 0.5 1 calc R . P A 1
C6 C 0.6446(6) 0.5899(5) 0.0605(5) 0.0185(15) Uani 0.5 1 d . . P A 1
H6 H 0.580836 0.59019 0.052177 0.022 Uiso 0.5 1 calc R U P A 1
C10 C 0.3807(4) 0.4079(4) 0.4456(4) 0.0100(12) Uani 0.5 1 d . . P A 2
C11 C 0.2932(5) 0.4180(4) 0.4065(5) 0.0135(13) Uani 0.5 1 d . . P A 2
H11 H 0.286557 0.441338 0.343939 0.016 Uiso 0.5 1 calc R U P A 2
C13 C 0.3088(5) 0.3504(4) 0.5874(5) 0.0184(15) Uani 0.5 1 d . . P A 2
H13 H 0.313415 0.326779 0.650051 0.022 Uiso 0.5 1 calc R U P A 2
C12 C 0.2186(5) 0.3947(5) 0.4571(6) 0.0157(14) Uani 0.5 1 d . . P A 2
H12 H 0.160499 0.400859 0.42884 0.019 Uiso 0.5 1 calc R U P A 2
N6 N 0.2256(7) 0.3626(7) 0.5477(6) 0.0179(19) Uani 0.5 1 d . . P A 2
H6N H 0.176527 0.349766 0.580444 0.022 Uiso 0.5 1 calc R U P A 2
C14 C 0.3852(5) 0.3715(5) 0.5385(5) 0.0157(14) Uani 0.5 1 d . . P A 2
H14 H 0.442543 0.361676 0.567273 0.019 Uiso 0.5 1 calc R U P A 2
O2 O 0.4529(3) 0.4313(3) 0.4001(3) 0.0116(9) Uani 0.5 1 d . . P A 2
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'
Ho Ho -0.2175 4.6783 '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
O2 Ho1 O2 36.3(2) . 12_655 ?
O2 Ho1 O2 167.3(2) 10_556 12_655 ?
O1 Ho1 O1 40.4(2) . 10_556 ?
O1 Ho1 O1 126.3(2) . 12_655 ?
O1 Ho1 O1 146.0(2) 10_556 12_655 ?
O1 Ho1 O1 146.1(2) . 3_655 ?
O1 Ho1 O1 126.3(2) 10_556 3_655 ?
O1 Ho1 O1 40.4(2) 12_655 3_655 ?
O2 Ho1 O3 74.25(11) . . ?
O2 Ho1 O3 74.25(11) 10_556 . ?
O2 Ho1 O3 95.29(11) 12_655 . ?
O2 Ho1 O3 95.29(11) 3_655 . ?
O1 Ho1 O3 139.23(13) . . ?
O1 Ho1 O3 139.23(13) 10_556 . ?
O1 Ho1 O3 73.57(14) 12_655 . ?
O1 Ho1 O3 73.57(14) 3_655 . ?
O1 Ho1 O3 73.56(14) . 3_655 ?
O1 Ho1 O3 73.57(14) 10_556 3_655 ?
O1 Ho1 O3 139.23(13) 12_655 3_655 ?
O1 Ho1 O3 139.23(13) 3_655 3_655 ?
O3 Ho1 O3 71.33(18) . 3_655 ?
O2 Ho1 N1 96.33(11) . . ?
O2 Ho1 N1 96.33(11) 10_556 . ?
O2 Ho1 N1 96.33(11) 12_655 . ?
O2 Ho1 N1 96.33(11) 3_655 . ?
O1 Ho1 N1 73.03(11) . . ?
O1 Ho1 N1 73.02(11) 10_556 . ?
O1 Ho1 N1 73.02(11) 12_655 . ?
O1 Ho1 N1 73.02(11) 3_655 . ?
O3 Ho1 N1 144.33(9) . . ?
O3 Ho1 N1 144.33(9) 3_655 . ?
C1 Co1 C4 89.55(15) . 3_655 ?
C1 Co1 C4 89.55(15) . . ?
C4 Co1 C4 179.1(3) 3_655 . ?
C1 Co1 C3 90.30(13) . . ?
C4 Co1 C3 90.002(2) 3_655 . ?
C4 Co1 C3 90.002(2) . . ?
C1 Co1 C3 90.30(13) . 10_556 ?
C4 Co1 C3 90.002(2) 3_655 10_556 ?
C4 Co1 C3 90.002(2) . 10_556 ?
C3 Co1 C3 179.4(3) . 10_556 ?
C1 Co1 C2 180 . . ?
C4 Co1 C2 90.45(15) 3_655 . ?
C4 Co1 C2 90.45(15) . . ?
C3 Co1 C2 89.70(13) . . ?
C3 Co1 C2 89.70(13) 10_556 . ?
C1 N1 Ho1 180 . . ?
N1 C1 Co1 180 . . ?
N3 C3 Co1 179.4(4) . . ?
N2 C2 Co1 180 . . ?
N4 C4 Co1 179.1(5) . . ?
O1 C5 C9 120.7(6) . . ?
O1 C5 C6 123.4(6) . . ?
C9 C5 C6 115.8(6) . . ?
C5 O1 O1 128.1(3) . 10_556 ?
C5 O1 Ho1 149.0(4) . . ?
O1 O1 Ho1 69.82(12) 10_556 . ?
C8 C9 C5 120.2(7) . . ?
N5 C7 C6 120.6(8) . . ?
N5 C8 C9 121.0(9) . . ?
C7 N5 C8 121.4(9) . . ?
C7 C6 C5 120.8(8) . . ?
O2 C10 C11 122.4(5) . . ?
O2 C10 C14 121.4(6) . . ?
C11 C10 C14 116.2(6) . . ?
C12 C11 C10 120.9(6) . . ?
C14 C13 N6 120.9(7) . . ?
C11 C12 N6 121.1(8) . . ?
C13 N6 C12 119.8(9) . . ?
C13 C14 C10 121.1(7) . . ?
C10 O2 O2 145.7(3) . 12_655 ?
C10 O2 Ho1 138.9(4) . . ?
O2 O2 Ho1 71.83(11) 12_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
Ho1 O2 2.231(4) . ?
Ho1 O2 2.231(4) 10_556 ?
Ho1 O2 2.231(4) 12_655 ?
Ho1 O2 2.231(4) 3_655 ?
Ho1 O1 2.272(4) . ?
Ho1 O1 2.272(4) 10_556 ?
Ho1 O1 2.272(4) 12_655 ?
Ho1 O1 2.272(4) 3_655 ?
Ho1 O3 2.388(4) . ?
Ho1 O3 2.388(4) 3_655 ?
Ho1 N1 2.460(5) . ?
Co1 C1 1.867(6) . ?
Co1 C4 1.899(5) 3_655 ?
Co1 C4 1.899(5) . ?
Co1 C3 1.902(5) . ?
Co1 C3 1.902(5) 10_556 ?
Co1 C2 1.902(7) . ?
N2 C2 1.152(9) . ?
N1 C1 1.182(8) . ?
C3 N3 1.148(6) . ?
C4 N4 1.134(8) . ?
C5 O1 1.276(7) . ?
C5 C9 1.419(9) . ?
C5 C6 1.423(10) . ?
O1 O1 1.568(9) 10_556 ?
C9 C8 1.355(11) . ?
C7 N5 1.326(14) . ?
C7 C6 1.360(11) . ?
C8 N5 1.352(15) . ?
C10 O2 1.291(8) . ?
C10 C11 1.412(9) . ?
C10 C14 1.414(9) . ?
C11 C12 1.356(10) . ?
C13 C14 1.357(10) . ?
C13 N6 1.361(13) . ?
C12 N6 1.362(9) . ?
O2 O2 1.392(9) 12_655 ?
