Antiferromagnetic Porous Metal-Organic Framework Containing Mixed-Valence [MnII4MnIII2(μ4-O)2]10+ Units with Catecholase Activity and Selective Gas Adsorption
Paramita Kar; Ritesh Haldar; Carlos J. Gómez-García; Ashutosh Ghosh; Inorganic Chemistry 51 (2012) 4265–4273; doi:10.1021/ic2027362

data_4328821
_publ_section_title
;
 Antiferromagnetic Porous Metal-Organic Framework Containing Mixed-Valence
 [MnII4MnIII2(\m4-O)2]10+ Units with Catecholase Activity and Selective
 Gas Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4265
_journal_page_last               4273
_journal_paper_doi               10.1021/ic2027362
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C44 H39 Mn3 N2 O11'
_chemical_formula_weight         936.59
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 131.0650(10)
_cell_angle_gamma                90.00
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_cell_length_a                   34.701(4)
_cell_length_b                   12.9196(14)
_cell_length_c                   25.356(5)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      1.56
_cell_volume                     8571(2)
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -31
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        n/a
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_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.09
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_refine_diff_density_min         -0.550
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      0.942
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_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+6.4295P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                4364
_reflns_number_total             7610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2027362_si_002.cif
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