Pressure Response of Three-Dimensional Cyanide-Bridged Bimetallic Magnets
Masaaki Ohba; Wakako Kaneko; Susumu Kitagawa; Takuho Maeda; Masaki Mito; Journal of the American Chemical Society 130 (2008) 4475–4484; doi:10.1021/ja7110509

data_4107628
_publ_contact_author_address
;
Department of Synthetic Chemistry and Biological Chemistry, 
Graduate School of Engineering, Kyoto University, 
Katura, Nishikyo-ku, Kyoto 615-8510, Japan
;
_publ_contact_author_email       ' ohba@sbchem.kyoto-u.ac.jp'
_publ_contact_author_fax         ' +81-75-383-2732'
_publ_contact_author_name        ' Masaaki Ohba'
_publ_contact_author_phone       ' +81-75-383-2807'
_publ_section_title
;
 Pressure Response of Three-Dimensional Cyanide-Bridged Bimetallic Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4475
_journal_page_last               4484
_journal_paper_doi               10.1021/ja7110509
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C30 H63 Fe2 N21 Ni3 O6'
_chemical_formula_weight         1101.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.552(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.044(8)
_cell_length_b                   14.343(4)
_cell_length_c                   16.688(5)
_cell_measurement_reflns_used    8303
_cell_measurement_temperature    243.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5658(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    directMethod
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_measured_fraction_theta_max 0.9924
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21815
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    15.33
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6441
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.02000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                3709
_reflns_number_total             6443
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja7110509-file002_3.cif
_cod_data_source_block           '[Ni(dipn)]2[Ni(dipn)(H2O)][Fe(CN)6]11H2O'
_cod_original_cell_volume        5657(3)
_cod_original_formula_sum        'C30 H63 Fe2 N21 O6 Ni3 '
_cod_database_code               4107628