#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:51:58 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560185.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_1560185
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 Rh Ho N10 O6, 2(H2O)'
_chemical_formula_sum            'C26 H28 Ho N10 O8 Rh'
_chemical_formula_weight         876.42
_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             2019-08-23T13:05:25-00:00
_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                   14.8236(6)
_cell_length_b                   15.1198(8)
_cell_length_c                   14.0660(7)
_cell_measurement_reflns_used    14551
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.461
_cell_measurement_theta_min      3.059
_cell_measurement_wavelength     0.71075
_cell_volume                     3152.6(3)
_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 0.996
_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  0.0784
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_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            14551
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.059
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.089
_refine_diff_density_max         2.513
_refine_diff_density_min         -3.974
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0222P)²+61.1278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0
_reflns_number_gt                1762
_reflns_number_total             1947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04871b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1560183--1560185.cif.'
_cod_database_code               1560185
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, z'
'x, -y, z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, 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, -y, -z'
'x, -y, -z'
'-x, y, -z-1/2'
'x, y, -z-1/2'
'-x+1/2, -y+1/2, -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'
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 0.44336(4) 0.25 0.00921(16) Uani 1 4 d S T P . .
Rh1 Rh 0.5 0.81384(7) 0.25 0.0158(3) Uani 1 4 d S T P . .
N2 N 0.5 1.0249(7) 0.25 0.018(2) Uani 1 4 d S TU P . .
N1 N 0.5 0.6044(6) 0.25 0.009(2) Uani 1 4 d S TU P . .
O3 O 0.4077(5) 0.3152(5) 0.25 0.050(3) Uani 1 2 d S T P . .
H3A H 0.347906 0.326102 0.273291 0.076 Uiso 0.5 1 d R U P . .
H3B H 0.427143 0.269826 0.293459 0.076 Uiso 0.5 1 d R U P . .
C1 C 0.5 0.6897(10) 0.25 0.028(3) Uani 1 4 d S TU P . .
C3 C 0.5 0.8147(6) 0.1076(7) 0.020(2) Uani 1 2 d S T P . .
C2 C 0.5 0.9499(10) 0.25 0.018(3) Uani 1 4 d S TU P . .
N3 N 0.5 0.8161(6) 0.0261(6) 0.031(2) Uani 1 2 d S T P . .
C4 C 0.6344(7) 0.8126(7) 0.25 0.041(3) Uani 1 2 d S TU P . .
O1S O 0.4292(6) 0.1728(6) 0.1528(7) 0.022(2) Uani 0.5 1 d G . P . .
H1SA H 0.453156 0.132688 0.190297 0.033 Uiso 0.5 1 d G U P . .
H1SB H 0.461638 0.177581 0.101333 0.033 Uiso 0.5 1 d G U P . .
N4 N 0.7114(9) 0.8110(9) 0.25 0.080(4) Uani 1 2 d S TU P . .
C5 C 0.6812(10) 0.5382(8) 0.1390(10) 0.023(3) Uani 0.5 1 d . . P A 1
O1 O 0.6367(6) 0.4865(7) 0.1926(7) 0.023(2) Uani 0.5 1 d . . P A 1
C9 C 0.7767(9) 0.5462(11) 0.1496(13) 0.038(4) Uani 0.5 1 d . . P A 1
H9 H 0.80708 0.517771 0.200586 0.046 Uiso 0.5 1 calc R U P A 1
C7 C 0.6959(14) 0.6349(11) 0.0025(12) 0.044(5) Uani 0.5 1 d . . P A 1
H7 H 0.668867 0.667191 -0.047926 0.053 Uiso 0.5 1 calc R U P A 1
C8 C 0.8235(14) 0.5955(13) 0.0850(19) 0.061(6) Uani 0.5 1 d . . P A 1
H8 H 0.887045 0.600513 0.091579 0.073 Uiso 0.5 1 calc R U P A 1
N5 N 0.783(2) 0.637(3) 0.0127(19) 0.044(9) Uani 0.5 1 d . . P A 1
H5N H 0.815884 0.666246 -0.028759 0.04(5) Uiso 0.5 1 calc R . P A 1
C6 C 0.6424(13) 0.5873(12) 0.0626(12) 0.031(4) Uani 0.5 1 d . . P A 1
H6 H 0.578916 0.586903 0.05357 0.037 Uiso 0.5 1 calc R U P A 1
C10 C 0.3792(9) 0.4066(9) 0.4457(10) 0.021(3) Uani 0.5 1 d . . P A 2
C11 C 0.2921(9) 0.4175(9) 0.4071(11) 0.024(3) Uani 0.5 1 d . . P A 2
H11 H 0.285784 0.441294 0.344958 0.029 Uiso 0.5 1 calc R U P A 2
C13 C 0.3078(10) 0.3522(10) 0.5855(12) 0.029(4) Uani 0.5 1 d . . P A 2
H13 H 0.312787 0.329965 0.648425 0.035 Uiso 0.5 1 calc R U P A 2
C12 C 0.2182(11) 0.3950(12) 0.4560(13) 0.029(4) Uani 0.5 1 d . . P A 2
H12 H 0.160362 0.401204 0.427591 0.035 Uiso 0.5 1 calc R U P A 2
N6 N 0.225(2) 0.363(3) 0.5479(15) 0.033(7) Uani 0.5 1 d . . P A 2
H6N H 0.176949 0.349593 0.581032 0.039 Uiso 0.5 1 calc R U P A 2
C14 C 0.3833(11) 0.3718(13) 0.5377(12) 0.031(4) Uani 0.5 1 d . . P A 2
H14 H 0.440342 0.361991 0.566657 0.037 Uiso 0.5 1 calc R U P A 2
O2 O 0.4514(6) 0.4301(6) 0.3996(7) 0.025(2) 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'
Rh Rh -1.1178 0.9187 '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 140.9(5) 12_556 . ?
O2 Ho1 O2 37.6(5) 2_655 . ?
O2 Ho1 O2 169.7(5) 11_656 . ?
O1 Ho1 O1 41.5(5) . 12_556 ?
O1 Ho1 O1 125.8(5) . 2_655 ?
O1 Ho1 O1 146.7(5) 12_556 2_655 ?
O1 Ho1 O1 146.7(5) . 11_656 ?
O1 Ho1 O1 125.8(5) 12_556 11_656 ?
O1 Ho1 O1 41.5(5) 2_655 11_656 ?
O2 Ho1 O3 75.0(2) 12_556 . ?
O2 Ho1 O3 96.5(3) 2_655 . ?
O2 Ho1 O3 96.5(3) 11_656 . ?
O2 Ho1 O3 75.0(2) . . ?
O1 Ho1 O3 138.4(3) . . ?
O1 Ho1 O3 138.4(3) 12_556 . ?
O1 Ho1 O3 73.8(3) 2_655 . ?
O1 Ho1 O3 73.8(3) 11_656 . ?
O1 Ho1 O3 73.8(3) . 2_655 ?
O1 Ho1 O3 73.8(3) 12_556 2_655 ?
O1 Ho1 O3 138.4(3) 2_655 2_655 ?
O1 Ho1 O3 138.4(3) 11_656 2_655 ?
O3 Ho1 O3 70.5(3) . 2_655 ?
O2 Ho1 N1 95.2(2) 12_556 . ?
O2 Ho1 N1 95.2(2) 2_655 . ?
O2 Ho1 N1 95.2(2) 11_656 . ?
O2 Ho1 N1 95.2(2) . . ?
O1 Ho1 N1 73.3(2) . . ?
O1 Ho1 N1 73.3(2) 12_556 . ?
O1 Ho1 N1 73.3(2) 2_655 . ?
O1 Ho1 N1 73.3(2) 11_656 . ?
O3 Ho1 N1 144.77(17) . . ?
O3 Ho1 N1 144.77(17) 2_655 . ?
C1 Rh1 C4 89.4(3) . 2_655 ?
C1 Rh1 C4 89.4(3) . . ?
C4 Rh1 C4 178.9(6) 2_655 . ?
C1 Rh1 C3 90.4(3) . 11_656 ?
C4 Rh1 C3 90.004(4) 2_655 11_656 ?
C4 Rh1 C3 90.004(4) . 11_656 ?
C1 Rh1 C3 90.4(3) . . ?
C4 Rh1 C3 90.004(4) 2_655 . ?
C4 Rh1 C3 90.004(5) . . ?
C3 Rh1 C3 179.2(5) 11_656 . ?
C1 Rh1 C2 180 . . ?
C4 Rh1 C2 90.6(3) 2_655 . ?
C4 Rh1 C2 90.6(3) . . ?
C3 Rh1 C2 89.6(3) 11_656 . ?
C3 Rh1 C2 89.6(3) . . ?
C1 N1 Ho1 180 . . ?
Ho1 O3 H3A 113.2 . . ?
Ho1 O3 H3B 114.2 . . ?
H3A O3 H3B 100.5 . . ?
N1 C1 Rh1 180 . . ?
N3 C3 Rh1 179.4(9) . . ?
N2 C2 Rh1 180 . . ?
N4 C4 Rh1 179.4(12) . . ?
H1SA O1S H1SB 109.5 . . ?
O1 C5 C9 120.4(14) . . ?
O1 C5 C6 123.9(14) . . ?
C9 C5 C6 115.7(14) . . ?
C5 O1 O1 126.4(8) . 12_556 ?
C5 O1 Ho1 148.1(9) . . ?
O1 O1 Ho1 69.2(2) 12_556 . ?
C8 C9 C5 118.7(17) . . ?
C8 C9 H9 120.6 . . ?
C5 C9 H9 120.6 . . ?
N5 C7 C6 121(2) . . ?
N5 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
N5 C8 C9 122(2) . . ?
N5 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C7 N5 C8 121(2) . . ?
C7 N5 H5N 119.4 . . ?
C8 N5 H5N 119.4 . . ?
C7 C6 C5 120.5(17) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O2 C10 C14 121.9(13) . . ?
O2 C10 C11 122.0(13) . . ?
C14 C10 C11 116.1(13) . . ?
C12 C11 C10 121.5(15) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C14 C13 N6 122.5(18) . . ?
C14 C13 H13 118.7 . . ?
N6 C13 H13 118.7 . . ?
C11 C12 N6 120(2) . . ?
C11 C12 H12 119.8 . . ?
N6 C12 H12 119.8 . . ?
C13 N6 C12 119(2) . . ?
C13 N6 H6N 120.6 . . ?
C12 N6 H6N 120.6 . . ?
C13 C14 C10 120.7(15) . . ?
C13 C14 H14 119.6 . . ?
C10 C14 H14 119.6 . . ?
C10 O2 Ho1 139.4(8) . . ?
O2 O2 Ho1 71.2(2) 2_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 2.233(9) 12_556 ?
Ho1 O2 2.233(9) 2_655 ?
Ho1 O2 2.233(9) 11_656 ?
Ho1 O2 2.233(9) . ?
Ho1 O1 2.276(9) . ?
Ho1 O1 2.276(9) 12_556 ?
Ho1 O1 2.276(9) 2_655 ?
Ho1 O1 2.276(9) 11_656 ?
Ho1 O3 2.372(7) . ?
Ho1 O3 2.372(7) 2_655 ?
Ho1 N1 2.434(10) . ?
Rh1 C1 1.877(15) . ?
Rh1 C4 1.992(11) 2_655 ?
Rh1 C4 1.992(11) . ?
Rh1 C3 2.003(10) 11_656 ?
Rh1 C3 2.003(10) . ?
Rh1 C2 2.057(15) . ?
N2 C2 1.134(18) . ?
N1 C1 1.290(18) . ?
O3 H3A 0.959 . ?
O3 H3B 0.9634 . ?
C3 N3 1.147(13) . ?
C4 N4 1.142(16) . ?
O1S H1SA 0.878 . ?
O1S H1SB 0.8724 . ?
C5 O1 1.271(16) . ?
C5 C9 1.43(2) . ?
C5 C6 1.43(2) . ?
O1 O1 1.614(19) 12_556 ?
C9 C8 1.36(2) . ?
C9 H9 0.95 . ?
C7 N5 1.30(4) . ?
C7 C6 1.36(2) . ?
C7 H7 0.95 . ?
C8 N5 1.34(4) . ?
C8 H8 0.95 . ?
N5 H5N 0.88 . ?
C6 H6 0.95 . ?
C10 O2 1.301(16) . ?
C10 C14 1.40(2) . ?
C10 C11 1.410(19) . ?
C11 C12 1.34(2) . ?
C11 H11 0.95 . ?
C13 C14 1.34(2) . ?
C13 N6 1.34(3) . ?
C13 H13 0.95 . ?
C12 N6 1.39(3) . ?
C12 H12 0.95 . ?
N6 H6N 0.88 . ?
C14 H14 0.95 . ?
O2 O2 1.440(18) 2_655 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C5 O1 O1 54.5(16) . . . 12_556 ?
C6 C5 O1 O1 -129.2(12) . . . 12_556 ?
C9 C5 O1 Ho1 165.0(13) . . . . ?
C6 C5 O1 Ho1 -19(3) . . . . ?
O1 C5 C9 C8 173.6(16) . . . . ?
C6 C5 C9 C8 -3(2) . . . . ?
C5 C9 C8 N5 0(4) . . . . ?
C6 C7 N5 C8 -3(5) . . . . ?
C9 C8 N5 C7 3(5) . . . . ?
N5 C7 C6 C5 0(3) . . . . ?
O1 C5 C6 C7 -173.7(15) . . . . ?
C9 C5 C6 C7 3(2) . . . . ?
O2 C10 C11 C12 -178.4(14) . . . . ?
C14 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 N6 2(3) . . . . ?
C14 C13 N6 C12 0(5) . . . . ?
C11 C12 N6 C13 -2(5) . . . . ?
N6 C13 C14 C10 1(3) . . . . ?
O2 C10 C14 C13 176.7(15) . . . . ?
C11 C10 C14 C13 -1(3) . . . . ?
C14 C10 O2 O2 8(2) . . . 2_655 ?
C11 C10 O2 O2 -174.4(8) . . . 2_655 ?
C14 C10 O2 Ho1 152.7(13) . . . . ?
C11 C10 O2 Ho1 -29(2) . . . . ?
