Heterodinuclear M(II)-Ln(III) single molecule magnets constructed from exchange-coupled single ion magnets.
Xie, Qi-Wei; Wu, Shu-Qi; Shi, Wen-Bo; Liu, Cai-Ming; Cui, Ai-Li; Kou, Hui-Zhong; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11309–11316; doi:10.1039/c4dt00740a

data_7030402
_publ_section_title
;
 Heterodinuclear M(II)-Ln(III) single molecule magnets constructed from
 exchange-coupled single ion magnets.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11309
_journal_page_last               11316
_journal_paper_doi               10.1039/c4dt00740a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C67 H63 Co N2 O10 Y'
_chemical_formula_weight         1204.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.194(6)
_cell_angle_beta                 92.759(5)
_cell_angle_gamma                107.234(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2773(13)
_cell_length_b                   11.4817(11)
_cell_length_c                   23.930(3)
_cell_measurement_reflns_used    10643
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.1270
_cell_measurement_theta_min      1.9051
_cell_volume                     2872.2(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34209
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.3400
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.508
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         15123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.6531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                12961
_reflns_number_total             15123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00740a2.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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030401--7030404.cif.
;
_cod_original_cell_volume        2872.3(5)
_cod_database_code               7030402