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

data_7211509
_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         'C10 H13 Cr Mn N8 '
_chemical_formula_sum            'C10 H13 Cr Mn N8'
_chemical_formula_weight         352.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.07(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.844(18)
_cell_length_b                   14.31(3)
_cell_length_c                   12.96(3)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    343.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1455(6)
_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_ambient_temperature      343.1
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.116
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3173
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.18
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2935
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.0033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00076|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                1020
_reflns_number_total             3046
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b906442g.txt
_cod_data_source_block           3D_[Mn(NNdmenH)][Cr(CN)6](2a)
_cod_original_cell_volume        1456(6)
_cod_original_formula_sum        'C10 H13 Cr Mn N8 '
_cod_database_code               7211509