Mn(II)-Based Porous Metal-Organic Framework Showing Metamagnetic Properties and High Hydrogen Adsorption at Low Pressure
Zheng-Bo Han; Rui-Yun Lu; Yan-Fang Liang; Yan-Ling Zhou; Qing Chen; Ming-Hua Zeng; Inorganic Chemistry 51 (2012) 674–679; doi:10.1021/ic2021929

data_4327902
_publ_contact_author
;
      Han, Zheng-Bo
      College of Chemistry
      liaoning University
      Shenyang, 110036
      P. R. China
;
_publ_contact_author_email       ceshzb@lnu.edu.cn
_publ_contact_author_fax         86-24-62202380
_publ_contact_author_phone       86-24-62207849
_publ_section_title
;
 Mn(II)-Based Porous Metal-Organic Framework Showing Metamagnetic
 Properties and High Hydrogen Adsorption at Low Pressure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              674
_journal_page_last               679
_journal_paper_doi               10.1021/ic2021929
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C41 H57 Mn5 N13 O19'
_chemical_formula_weight         1310.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.8400(10)
_cell_angle_beta                 77.765(2)
_cell_angle_gamma                79.2580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1053(10)
_cell_length_b                   12.5767(12)
_cell_length_c                   20.0751(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2681.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14749
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.468
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10362
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1230P)^2^+9.9620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2248
_reflns_number_gt                8333
_reflns_number_total             10362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021929_si_001.cif
_cod_data_source_block           1
_cod_database_code               4327902