#------------------------------------------------------------------------------
#$Date: 2019-11-01 00:44:33 +0100 (Fri 01 de Nov de 2019) $
#$Revision: 220596 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/73/4127329.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_4127329
loop_
_publ_author_name
'Xin, Yue'
'Wang, Junhao'
'Zychowicz, Mikolaj'
'Zakrzewski, Jakub J.'
'Nakabayashi, Koji'
'Sieklucka, Barbara'
'Chorazy, Szymon'
'Ohkoshi, Shin-Ichi'
_publ_section_title
;
 Dehydration-Hydration Switching of Single-Molecule Magnet Behavior and
 Visible Photoluminescence in a Cyanido-Bridged
 DyIIICoIII Framework.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b09103
_journal_year                    2019
_chemical_formula_moiety         'C6 Co Dy N6'
_chemical_formula_sum            'C6 Co Dy N6'
_chemical_formula_weight         377.55
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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             2019-07-11T21:17:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.4001(8)
_cell_length_b                   7.4001(8)
_cell_length_c                   13.0435(7)
_cell_measurement_reflns_used    5723
_cell_measurement_temperature    473(2)
_cell_measurement_theta_max      27.464
_cell_measurement_theta_min      3.124
_cell_measurement_wavelength     0.71075
_cell_volume                     618.59(10)
_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    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      473(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0907
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5723
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.124
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.973
_refine_diff_density_min         -2.829
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.699
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     17
_refine_ls_number_reflns         311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.699
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0605
_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)+3.6268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0
_reflns_number_gt                303
_reflns_number_total             311
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL SIR92 run in space group P 63/m m c
    shelx.res
    created by SHELXL-2018/3 at 21:16:26 on 11-Jul-2019
CELL  0.71075   7.4001   7.4001  13.0435   90.000   90.000  120.000
ZERR     2.00   0.0008   0.0008   0.0007    0.000    0.000    0.000
LATT   1
SYMM  - X, - Y, 1/2 + Z
SYMM  - Y,   X - Y,   Z
SYMM  - X + Y, - X,   Z
SYMM    X - Y,   X, 1/2 + Z
SYMM    Y, - X + Y, 1/2 + Z
SYMM    X - Y, - Y, - Z
SYMM  - X, - X + Y, - Z
SYMM    Y,   X, - Z
SYMM  - Y, - X, 1/2 - Z
SYMM    X,   X - Y, 1/2 - Z
SYMM  - X + Y,   Y, 1/2 - Z
SFAC  C    N    CO   DY
UNIT  12 12 2 2
MERG   2
FMAP   2
PLAN   25
SIZE     0.019   0.032   0.097
ACTA
L.S.  40
TEMP   200.00
WGHT    0.000000    3.626800
FVAR       0.39264
C1    1    0.118810    0.237619    0.084428    10.50000    0.03178    0.02817 =
         0.01954   -0.00210   -0.00105    0.01408
N1    2    0.191170    0.382341    0.136023    10.50000    0.06152    0.01625 =
         0.03404   -0.01178   -0.00589    0.00813
DY1   4    0.333333    0.666667    0.250000    10.08333    0.01631    0.01631 =
         0.01263    0.00000    0.00000    0.00815
CO1   3    0.000000    0.000000    0.000000    10.08333    0.02011    0.02011 =
         0.01486    0.00000    0.00000    0.01006
HKLF    4
 
 
 
 
REM  SIR92 run in space group P 63/m m c
REM wR2 = 0.0716, GooF = S = 1.699, Restrained GooF = 1.699 for all data
REM R1 = 0.0605 for 303 Fo > 4sig(Fo) and 0.0628 for all 311 data
REM 17 parameters refined using 0 restraints
 
END
 
WGHT      0.0000      3.6130
 
REM Highest difference peak  0.973,  deepest hole -2.829,  1-sigma level  0.152
Q1    1   0.6667  0.3333  0.2500  10.08333  0.05    0.97
Q2    1   0.0509  0.1019  0.2500  10.25000  0.05    0.96
Q3    1   0.0998  0.0499  0.2500  10.25000  0.05    0.88
Q4    1   0.1733  0.1649  0.2500  10.50000  0.05    0.75
Q5    1   0.0000  0.0000  0.1960  10.16667  0.05    0.58
Q6    1   0.2461  0.1230  0.1592  10.50000  0.05    0.43
Q7    1   0.2074  0.6037  0.0821  10.50000  0.05    0.43
Q8    1   0.2205  0.7795  0.2500  10.25000  0.05    0.41
Q9    1   0.1812  0.3624  0.2500  10.25000  0.05    0.40
Q10   1   0.3930  0.1965  0.1019  10.50000  0.05    0.39
Q11   1   0.1722  0.4993  0.1862  11.00000  0.05    0.39
Q12   1   0.3942  0.1971  0.2500  10.25000  0.05    0.38
Q13   1  -0.0402  0.4799  0.1561  10.50000  0.05    0.36
Q14   1   0.3333  0.6667  0.1429  10.16667  0.05    0.36
Q15   1   0.4979  0.5021  0.0522  10.50000  0.05    0.36
Q16   1   0.1092  0.2183  0.1701  10.50000  0.05    0.36
Q17   1   0.1648  0.3296  0.1748  10.50000  0.05    0.34
Q18   1   0.2371  0.4742  0.1865  10.50000  0.05    0.33
Q19   1   0.0000  0.3713  0.0000  10.50000  0.05    0.32
Q20   1   0.0998  0.1996  0.1243  10.50000  0.05    0.31
Q21   1   0.3742  0.2788  0.2500  10.50000  0.05    0.31
Q22   1   0.3977  0.4091  0.2500  10.50000  0.05    0.31
Q23   1   0.3333  0.6667  0.0064  10.16667  0.05    0.31
Q24   1   0.1510  0.5755  0.1607  10.50000  0.05    0.29
Q25   1   0.0000  0.0000  0.1391  10.16667  0.05    0.28
;
_cod_data_source_file            ja9b09103_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        618.59(14)
_cod_database_code               4127329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -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
C1 C 0.1188(8) 0.2376(16) 0.0844(6) 0.027(2) Uani 1 2 d S T P
N1 N 0.1912(6) 0.3823(13) 0.1360(6) 0.042(3) Uani 1 2 d S T P
Dy1 Dy 0.333333 0.666667 0.25 0.0151(3) Uani 1 12 d S T P
Co1 Co 0 0 0 0.0184(7) Uani 1 12 d S T P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.032(4) 0.028(6) 0.020(4) -0.002(4) -0.001(2) 0.014(3)
N1 0.062(5) 0.016(6) 0.034(5) -0.012(4) -0.006(2) 0.008(3)
Dy1 0.0163(3) 0.0163(3) 0.0126(4) 0 0 0.00815(17)
Co1 0.0201(10) 0.0201(10) 0.0149(13) 0 0 0.0101(5)
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'
N N 0.0061 0.0033 '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'
Dy Dy -0.1892 4.4098 '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
N1 C1 Co1 179.9(10) . .
C1 N1 Dy1 176.8(7) . .
N1 Dy1 N1 134.41(13) . 17_566
N1 Dy1 N1 84.3(3) . 4_565
N1 Dy1 N1 78.4(4) 17_566 4_565
N1 Dy1 N1 134.41(13) . 18_666
N1 Dy1 N1 84.3(3) 17_566 18_666
N1 Dy1 N1 134.41(13) 4_565 18_666
N1 Dy1 N1 84.3(3) . 3_665
N1 Dy1 N1 134.41(13) 17_566 3_665
N1 Dy1 N1 84.3(3) 4_565 3_665
N1 Dy1 N1 78.4(4) 18_666 3_665
N1 Dy1 N1 78.4(4) . 14_556
N1 Dy1 N1 84.3(3) 17_566 14_556
N1 Dy1 N1 134.41(13) 4_565 14_556
N1 Dy1 N1 84.3(3) 18_666 14_556
N1 Dy1 N1 134.41(13) 3_665 14_556
C1 Co1 C1 180 . 13
C1 Co1 C1 90.9(4) . 16
C1 Co1 C1 89.1(4) 13 16
C1 Co1 C1 89.1(4) . 4
C1 Co1 C1 90.9(4) 13 4
C1 Co1 C1 180.0(6) 16 4
C1 Co1 C1 89.1(4) . 3
C1 Co1 C1 90.9(4) 13 3
C1 Co1 C1 90.9(4) 16 3
C1 Co1 C1 89.1(4) 4 3
C1 Co1 C1 90.9(4) . 15
C1 Co1 C1 89.1(4) 13 15
C1 Co1 C1 89.1(4) 16 15
C1 Co1 C1 90.9(4) 4 15
C1 Co1 C1 180.0(6) 3 15
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.146(11)
C1 Co1 1.879(9)
N1 Dy1 2.352(7)
