Assessing the Slow Magnetic Relaxation Behavior of LnIII4MnIII6 Metallacrowns
Curtis M. Zaleski; Jeff W. Kampf; Talal Mallah; Martin L. Kirk; Vincent L. Pecoraro; Inorganic Chemistry 46 (2007) 1954–1956; doi:10.1021/ic0621648

data_4307679
_publ_section_title
;
Assessing the Slow Magnetic Relaxation Behavior of LnIII4MnIII6 Metallacrowns
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1954
_journal_page_last               1956
_journal_paper_doi               10.1021/ic0621648
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C86 H90 Ho4 Mn6 N8 O48, 5(C H4 O), H2 O'
_chemical_formula_sum            'C91 H112 Ho4 Mn6 N8 O54'
_chemical_formula_weight         3171.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.402(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0149(19)
_cell_length_b                   14.421(2)
_cell_length_c                   28.304(4)
_cell_measurement_reflns_used    7452
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.90
_cell_volume                     5715.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58744
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  0.8178
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38'

  Sheldrick, G.  SADABS (Version 2.10) Bruker/Siemens area
  detector absorption and other corrections, University of
  Gottingen, Germany 2003.'
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         14251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0266P)^2^+25.8487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                11196
_reflns_number_total             14251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0621648si20061114_085435.cif
_cod_data_source_block           cz332
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5715.5(13)
_cod_database_code               4307679