Pentanuclear Heterometallic {Mn(III)2Ln3} (Ln = Gd, Dy, Tb, Ho) Assemblies in an Open-Book Type Structural Topology: Appearance of Slow Relaxation of Magnetization in the Dy(III) and Ho(III) Analogues.
Bag, Prasenjit; Chakraborty, Amit; Rogez, Guillaume; Chandrasekhar, Vadapalli; Inorganic chemistry 53 (2014) 6524–6533; doi:10.1021/ic4028833

data_4338743
_publ_section_title
;
 Pentanuclear Heterometallic {Mn(III)2Ln3} (Ln = Gd, Dy, Tb, Ho)
 Assemblies in an Open-Book Type Structural Topology: Appearance of Slow
 Relaxation of Magnetization in the Dy(III) and Ho(III) Analogues.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6524
_journal_page_last               6533
_journal_paper_doi               10.1021/ic4028833
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C82 H110 Cl Dy3 Mn2 N10 O33'
_chemical_formula_weight         2396.64
_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                 90.240(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6979(14)
_cell_length_b                   37.163(3)
_cell_length_c                   16.6855(15)
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.47
_cell_volume                     9113.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66525
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.818
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             4804
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.085
_refine_diff_density_max         2.430
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         15954
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0356P)^2^+46.1362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                13308
_reflns_number_total             17848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4028833_si_001.cif
_cod_data_source_block           Mn2Dy3
_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/ACS/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 4338742--4338745.cif.
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_cod_original_cell_volume        9113.9(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338743