Fine-tuning terminal solvent ligands to rationally enhance the energy barrier in dinuclear dysprosium single-molecule magnets.
Zhang, Kun; Yuan, Chen; Guo, Fu-Sheng; Zhang, Yi-Quan; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 46 (2016) 186–192; doi:10.1039/c6dt04231g

data_7041250
_publ_section_title
;
 Fine-tuning terminal solvent ligands to rationally enhance the energy
 barrier in dinuclear dysprosium single-molecule magnets.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              186
_journal_page_last               192
_journal_paper_doi               10.1039/c6dt04231g
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C76 H82 Dy2 N8 O16'
_chemical_formula_sum            'C76 H82 Dy2 N8 O16'
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_space_group_crystal_system      monoclinic
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_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_volume                     3680.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94559
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.087
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_exptl_absorpt_process_details   'SADABS V2012/1(Bruker AXS Inc.)'
_exptl_crystal_colour            'LIGHT YELLOW'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.250
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_refine_diff_density_max         3.501
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9032
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_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+74.5046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6872
_reflns_number_total             9032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04231g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041249--7041250.cif.
;
_cod_database_code               7041250
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              33693