Dimers and chains of {3d‒4f} single molecule magnets constructed from heterobimetallic tectons
Pasatoiu, Traian D.; Etienne, Mael; Madalan, Augustin M.; Andruh, Marius; Sessoli, Roberta; Dalton Transactions 39 (2010) 4802–; doi:10.1039/b925425k

data_7025152
_publ_section_title
;
 Dimers and chains of {3d--4f} single molecule magnets constructed from
 heterobimetallic tectons
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4802
_journal_paper_doi               10.1039/b925425k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C70 H64 Dy2 N8 Ni2 O22'
_chemical_formula_weight         1811.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.641(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6443(4)
_cell_length_b                   16.3722(4)
_cell_length_c                   19.2871(8)
_cell_measurement_reflns_used    56849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.68
_cell_measurement_theta_min      2.17
_cell_volume                     3644.3(2)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66090
_diffrn_reflns_theta_full        33.47
_diffrn_reflns_theta_max         33.47
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  0.6151
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.844
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         14129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+10.9554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                10017
_reflns_number_total             14129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925425k.txt
_cod_data_source_block           tr36a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7025152