Manganese(II) Octacyanotungstate(V)-Based Magnet Containing a Noncoordinated Aromatic Molecule
Toshinori Kashiwagi; Shin-ichi Ohkoshi; Hidetake Seino; Yasushi Mizobe; Kazuhito Hashimoto; Journal of the American Chemical Society 126 (2004) 5024–5025; doi:10.1021/ja030648m

data_4112473
_publ_section_title
;
 Manganese(II) Octacyanotungstate(V)-Based Magnet Containing a
 Noncoordinated Aromatic Molecule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5024
_journal_page_last               5025
_journal_paper_doi               10.1021/ja030648m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C16 H14 N12 Mn1.50 O3 W '
_chemical_formula_sum            'C16 H14 Mn1.5 N12 O3 W'
_chemical_formula_weight         688.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.905(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.247(2)
_cell_length_b                   14.983(5)
_cell_length_c                   22.489(7)
_cell_measurement_reflns_used    8765
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     2441.6(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20913
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.87
_exptl_absorpt_coefficient_mu    5.520
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1318.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3708
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.1500\s^2^(Fo) + 0.0000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                3708
_reflns_number_total             6032
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja030648m.cif
_cod_data_source_block
'__[{Mn(pyrimidine)(H2O)}{Mn0.5(H2O)}{W(CN)8}](pyrimidine)(H2O)'
_cod_original_cell_volume        2441.4(13)
_cod_original_formula_sum        'C16 H14 N12 Mn1.50 O3 W '
_cod_database_code               4112473