Heptanuclear 3d-4f cluster complexes with a coaxial double-screw-propeller topology and diverse magnetic properties.
Liu, Cai-Ming; Zhang, De-Qing; Zhu, Dao-Ben; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11325–11328; doi:10.1039/c0dt01189d

data_7026961
_publ_section_title
;
 Heptanuclear 3d-4f cluster complexes with a coaxial
 double-screw-propeller topology and diverse magnetic properties.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11325
_journal_page_last               11328
_journal_paper_doi               10.1039/c0dt01189d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C69 H115 Dy3 Mn4 N3 O28'
_chemical_formula_weight         2141.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                86.93(3)
_cell_angle_beta                 81.55(3)
_cell_angle_gamma                69.14(3)
_cell_formula_units_Z            2
_cell_length_a                   13.650(3)
_cell_length_b                   14.440(3)
_cell_length_c                   24.300(5)
_cell_measurement_reflns_used    13355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6699
_cell_measurement_theta_min      1.5092
_cell_volume                     4427.1(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45601
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.8142
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.26
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.289
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         15543
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+19.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                13693
_reflns_number_total             15543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01189d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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 
;
_cod_original_cell_volume        4427.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026961