One-Dimensional Chain of Tetranuclear Manganese Single-Molecule Magnets
Jae Yoo; Wolfgang Wernsdorfer; En-Che Yang; Motohiro Nakano; Arnold L. Rheingold; David N. Hendrickson; Inorganic Chemistry 44 (2005) 3377–3379; doi:10.1021/ic048212a

data_1100964
_publ_section_title
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One-Dimensional Chain of Tetranuclear Manganese Single-Molecule Magnets

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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3377
_journal_page_last               3379
_journal_paper_doi               10.1021/ic048212a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '(C36 H36 Cl3 Mn4 N6 O6) 2+, 2 (Cl O4) -'
_chemical_formula_sum            'C36 H36 Cl4 Mn4 N6 O14'
_chemical_formula_weight         1138.27
_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                72.939(11)
_cell_angle_beta                 74.285(9)
_cell_angle_gamma                70.911(19)
_cell_formula_units_Z            2
_cell_length_a                   11.643(6)
_cell_length_b                   11.702(6)
_cell_length_c                   17.890(9)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      24.619
_cell_measurement_theta_min      2.284
_cell_volume                     2160.4(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT and SHELXTL'
_computing_molecular_graphics    'XTEL library'
_computing_publication_material  'XTEL library'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      112(2)
_diffrn_detector_area_resol_mean 22.4
_diffrn_detector_details
' The detector was operated in 4x4 "binning" mode.'
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
' 0.3 degree frames were measured with a counting time of 10.2 seconds each.'
_diffrn_measurement_device
'3-circle diffractometer with fixed chi of 54.74 degrees'
_diffrn_measurement_device_type  Bruker
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7106
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_time  218
_diffrn_standards_number         72
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.586
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.586
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.1055
_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 

   [\s^2^(Fo^2^)+(0.06Fo^2^)^2^]^-1^ 

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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                4162
_reflns_number_total             7106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic048212asi20041217_040439.cif
_cod_data_source_block           99063
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2019-06-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H72 Cl8 Mn8 N12 O28'
_cod_original_formula_weight         2276.54
_cod_original_formula_moiety         '(C72 H72 Cl4 Mn8 N12 O12) 4+, 4 (Cl O4) -'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2160.4(18)
_cod_database_code               1100964