The comparative studies on the magnetic relaxation behaviour of the axially-elongated pentagonal-bipyramidal dysprosium and erbium ions in similar one-dimensional chain structures.
Wang, Fei; Gong, Hui-Wen; Zhang, Yan; Xue, An-Qi; Zhu, Wen-Hua; Zhang, Yi-Quan; Huang, Zhen-Na; Sun, Hao-Ling; Liu, Bei; Fang, Yue-Yi; Gao, Song; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8736–8745; doi:10.1039/d1dt00944c

data_7707529
_publ_section_title
;
 The comparative studies on the magnetic relaxation behaviour of the
 axially-elongated pentagonal-bipyramidal dysprosium and erbium ions in
 similar one-dimensional chain structures.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8736
_journal_page_last               8745
_journal_paper_doi               10.1039/d1dt00944c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H35 Er Fe N11 O5, 4(H2 O)'
_chemical_formula_sum            'C36 H43 Er Fe N11 O9'
_chemical_formula_weight         996.92
_chemical_name_common            {[ErFe(CN)6](2-PNO)5}(H2O)4,15Jan26e
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.930(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4692(19)
_cell_length_b                   12.6996(13)
_cell_length_c                   20.397(2)
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.2719
_cell_measurement_theta_min      3.2084
_cell_volume                     4508.4(8)
_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      298.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_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  0.0571
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10291
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         3.208
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 1848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.043(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0201P)^2^+15.8975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_full    0.664
_reflns_Friedel_fraction_max     0.658
_reflns_number_gt                5435
_reflns_number_total             6762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00944c2.cif
_cod_data_source_block           a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7707526--7707530.cif.'
_cod_database_code               7707529
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.703
_shelx_estimated_absorpt_t_min   0.628
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.96 with sigma of 0.02
 H6A-H6B
 1.52 with sigma of 0.02
 O7-H7A = O7-H7B
 0.96 with sigma of 0.02
 H7A-H7B
 1.52 with sigma of 0.02
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
 O9-H9B = O9-H9A
 0.96 with sigma of 0.02
 H9B-H9A
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(H7A) = Uiso(H7B)
Uiso(H8B) = Uiso(H8A)
Uiso(H9B) = Uiso(H9A)
Uiso(H6A) = Uiso(H6B)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C36(H36A,H36B,H36C)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C29(H29), C8(H8), C9(H9), C17(H17), C23(H23), C26(H26),
 C28(H28), C35(H35), C14(H14), C16(H16), C32(H32), C21(H21), C34(H34), C15(H15),
  C27(H27), C33(H33), C20(H20), C22(H22)
;
_shelx_res_checksum              97052
_shelx_hkl_checksum              2046
_olex2_submission_special_instructions 'No special instructions were received'