Flexibility of Porous Coordination Polymers Strongly Linked to Selective Sorption Mechanism
Shimomura, Satoru; Matsuda, Ryotaro; Kitagawa, Susumu; Chemistry of Materials 22 (2010) 4129–; doi:10.1021/cm101410h

data_4000896
_publ_section_title
;
 Flexibility of Porous Coordination Polymers Strongly Linked to Selective
 Sorption Mechanism
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4129
_journal_paper_doi               10.1021/cm101410h
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'C40 H22 Mn N10 '
_chemical_formula_sum            'C40 H22 Mn N10'
_chemical_formula_weight         697.62
_space_group_IT_number           49
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      49
_symmetry_space_group_name_Hall  '-P 2 2c'
_symmetry_space_group_name_H-M   'P c c m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.616(3)
_cell_length_b                   12.503(3)
_cell_length_c                   14.891(4)
_cell_measurement_reflns_used    4878
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.1
_cell_volume                     2162.7(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      223.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.052
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16064
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1442
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    19.8827    3.5797    16.5033
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                1361
_reflns_number_total             2584
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm101410h_si_001.cif
_cod_data_source_block           '__MnT2b_ben_b'
_cod_original_cell_volume        2162.6(9)
_cod_original_formula_sum        'C40 H22 Mn N10 '
_cod_database_code               4000896