The differential magnetic relaxation behaviours of slightly distorted triangular dodecahedral dysprosium analogues in a type of cyano-bridged 3d-4f zig-zag chain compounds.
Xue, An-Qi; Liu, Yang-Yu; Li, Jia-Xin; Zhang, Yan; Meng, Yin-Shan; Zhu, Wen-Hua; Zhang, Yi-Quan; Sun, Hao-Ling; Wang, Fei; Qiu, Guan-Xia; Liang, Lu-Yu; Wang, Xiang; Gao, Song; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6867–6875; doi:10.1039/d0dt00990c

data_7704194
_publ_section_title
;
 The differential magnetic relaxation behaviours of slightly distorted
 triangular dodecahedral dysprosium analogues in a type of cyano-bridged
 3d-4f zig-zag chain compounds.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6867
_journal_page_last               6875
_journal_paper_doi               10.1039/d0dt00990c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C32 H36 Co2 Dy2 N16 O12), 0.5(H4 O2)'
_chemical_formula_sum            'C16 H20 Co Dy N8 O7'
_chemical_formula_weight         657.83
_chemical_name_common            {[DyCo(CN)6](PNO)2(H2O)4}(H2O),15Dec07a
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.999(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1670(13)
_cell_length_b                   9.3455(7)
_cell_length_c                   16.549(2)
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3729
_cell_measurement_theta_min      3.2034
_cell_volume                     2344.3(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.6
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5877
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         3.203
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.923
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.571
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+5.9130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1948
_reflns_number_total             2124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00990c2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704193--7704195.cif.'
_cod_database_code               7704194
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.610
_shelx_estimated_absorpt_t_min   0.440
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.96 with sigma of 0.02
 H2A-H2B
 1.52 with sigma of 0.02
 O3-H3A = O3-H3B
 0.96 with sigma of 0.02
 H3A-H3B
 1.52 with sigma of 0.02
 O4-H4B = O4-H4A
 0.96 with sigma of 0.02
 H4B-H4A
 1.52 with sigma of 0.02
 H2B-H4A
 2.15 with sigma of 0.02
3. Others
 Fixed Sof: H4A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C5(H5), C6(H6), C7(H7)
;
_shelx_res_checksum              47719
_olex2_submission_special_instructions 'No special instructions were received'