An Octanuclear MnIII4DyIII4 Cluster Connected via Two μ5-NO3- Bridges with Slow Relaxation of Magnetization
Wang, Feng; Peng, Hua; Yu, Ding; RSC Adv.  (2016) –; doi:10.1039/C6RA08314E

data_7225436
_publ_section_title
;
 An Octanuclear MnIII4DyIII4 Cluster Connected via Two \m5-NO3-&#xF02D;
 Bridges with Slow Relaxation of Magnetization
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA08314E
_journal_year                    2016
_chemical_formula_moiety
'C128 H134 Dy4 Mn4 N32 O28, 6(N O3), 12(H2 O)'
_chemical_formula_sum            'C128 H158 Dy4 Mn4 N38 O58'
_chemical_formula_weight         4026.68
_chemical_name_systematic
; 
 Mn4Dy4 
;
_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           SHELXTL-2000
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.706(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.929(5)
_cell_length_b                   33.624(8)
_cell_length_c                   28.543(7)
_cell_measurement_reflns_used    8616
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.19
_cell_volume                     20942(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            180533
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.6834
_exptl_absorpt_correction_T_min  0.6096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8080
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2321
_refine_ls_number_reflns         41061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                29660
_reflns_number_total             41061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra08314e2.cif
_cod_data_source_block           wang
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        20941(9)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7225436