Mn4 Single-Molecule-Magnet-Based Polymers of a One-Dimensional Helical Chain and a Three-Dimensional Network: Syntheses, Crystal Structures, and Magnetic Properties
Hui-Lien Tsai; Chen-I Yang; Wolfgang Wernsdorfer; Siang-Hua Huang; Siang-Yu Jhan; Ming-Hsuan Liu; Gene-Hsiang Lee; Inorganic Chemistry 51 (2012) 13171–13180; doi:10.1021/ic3014333

data_4331293
_publ_section_title
;
 Mn4 Single-Molecule-Magnet-Based Polymers of a One-Dimensional Helical
 Chain and a Three-Dimensional Network: Syntheses, Crystal Structures, and
 Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13171
_journal_page_last               13180
_journal_paper_doi               10.1021/ic3014333
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C81 H94 Mn8 N32 O21'
_chemical_formula_weight         2291.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.282(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.6680(14)
_cell_length_b                   12.5270(6)
_cell_length_c                   29.3747(16)
_cell_measurement_reflns_used    total
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     9486.9(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w 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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22148
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00118(10)
_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   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10764
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+27.7204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                7302
_reflns_number_total             10764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3014333_si_002.cif
_cod_data_source_block           ic12659
_cod_depositor_comments
;
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 
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_cod_database_code               4331293