Switching on single-molecule magnet properties of homoleptic sandwich tris(pyrazolyl)borate dysprosium(iii) cations via intermolecular dipolar coupling.
Alexandropoulos, Dimitris I.; Vignesh, Kuduva R.; Xie, Haomiao; Dunbar, Kim R.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10610–10618; doi:10.1039/c9dt00597h

data_7700050
_publ_section_title
;
 Switching on single-molecule magnet properties of homoleptic sandwich
 tris(pyrazolyl)borate dysprosium(iii) cations via intermolecular dipolar
 coupling.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10610
_journal_page_last               10618
_journal_paper_doi               10.1039/c9dt00597h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C15 H22 B Cl3 Dy N6, C4 H12 N'
_chemical_formula_sum            'C19 H34 B Cl3 Dy N7'
_chemical_formula_weight         640.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc210f3m
_audit_creation_date             2018-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-05 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.040(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.499(3)
_cell_length_b                   31.346(8)
_cell_length_c                   10.016(3)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.39
_cell_volume                     2632.3(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            108352
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.803
_diffrn_reflns_theta_max         25.803
_diffrn_reflns_theta_min         2.394
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.163
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.6467.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0162P)^2^+6.1012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4713
_reflns_number_total             5062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00597h2.cif
_cod_data_source_block           da1029_0m_a
_cod_depositor_comments
'Adding full bibliography for 7700048--7700050.cif.'
_cod_original_cell_volume        2632.2(13)
_cod_database_code               7700050
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.743
_shelx_estimated_absorpt_t_min   0.364
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C13(H13)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C10(H10A,H10B,
 H10C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              61011
_olex2_submission_special_instructions 'No special instructions were received'