Syntheses, Structures, and Magnetic Properties of Tetramanganese(III) and Hexamanganese(III) Complexes Containing Derivative of Biguanidate Ligand: Ferromagnetic Interaction via Imino Nitrogen
Asako Igashira-Kamiyama; Takashi Kajiwara; Motohiro Nakano; Takumi Konno; Tasuku Ito; Inorganic Chemistry 48 (2009) 11388–11393; doi:10.1021/ic901219f

data_4303668
_publ_contact_author_address
; Department of Chemistry, Graduate School of Science,
  Osaka University, Toyonaka 560-0043, JAPAN
;
_publ_contact_author_email       ' igashira@chem.sci.osaka-u.ac.jp '
_publ_contact_author_fax         ' 81-6-6850-5765 '
_publ_contact_author_name        'Asako Igashira-Kamiyama'
_publ_contact_author_phone       ' 81-6-6850-5786 '
_publ_section_title
;
Syntheses, Structures, and Magnetic Properties of Tetramanganese(III) and
Hexamanganese(III) Complexes Containing Derivative of Biguanidate Ligand:
Ferromagnetic Interaction via Imino Nitrogen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11388
_journal_page_last               11393
_journal_paper_doi               10.1021/ic901219f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C5 H11 Cl N6 O'
_chemical_formula_weight         206.65
_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                 104.904(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4347(16)
_cell_length_b                   5.2803(7)
_cell_length_c                   14.927(2)
_cell_measurement_reflns_used    847
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.69
_cell_volume                     947.1(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_av_R_equivalents  0.0239
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5863
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.887863
_exptl_absorpt_correction_T_min  0.593870
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0755P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                1832
_reflns_number_total             2170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901219f_si_002_1.cif
_cod_data_source_block           H3pzbgCl
_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        947.2(2)
_cod_database_code               4303668