Guest-responsive porous magnetic frameworks using polycyanometallates
Ohba, Masaaki; Yoneda, Ko; Kitagawa, Susumu; CrystEngComm 12 (2010) 159–; doi:10.1039/b906442g

data_7211508
_publ_section_title
;
 Guest-responsive porous magnetic frameworks using polycyanometallates
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              159
_journal_paper_doi               10.1039/b906442g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C30 H63 Fe2 N21 Ni3 O6 '
_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                90.0000
_cell_angle_beta                 100.552(4)
_cell_angle_gamma                90.0000
_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        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      243.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.039
_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            21405
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2296.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     285
_refine_ls_number_reflns         6442
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1205P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                4745
_reflns_number_total             6442
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b906442g.txt
_cod_data_source_block           '__[Ni(dipn)]2[Ni(dipn)(H2O)][Fe(CN)6]2'
_cod_original_formula_sum        'C30 H63 Fe2 N21 Ni3 O6 '
_cod_database_code               7211508