Porous metal-organic framework with coordinatively unsaturated Mn(II) sites:sorption properties for various gases.
Moon, Hoi Ri; Kobayashi, Norihito; Suh, Myunghyun Paik; Inorganic chemistry 45 (2006) 8672–8676; doi:10.1021/ic0611948

data_4350554
_publ_section_title
;
 Porous metal-organic framework with coordinatively unsaturated Mn(II)
 sites:sorption properties for various gases.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8672
_journal_page_last               8676
_journal_paper_doi               10.1021/ic0611948
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '(Mn 2+), (C12 H6 O4 2-), (C5 H11 N1 O1)'
_chemical_formula_sum            'C17 H17 Mn N O5'
_chemical_formula_weight         370.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-09-07T13:42:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.666(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.535(5)
_cell_length_b                   21.513(5)
_cell_length_c                   10.466(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1685.1(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.956801E-1
_diffrn_orient_matrix_UB_12      0.20589E-2
_diffrn_orient_matrix_UB_13      -0.585661E-1
_diffrn_orient_matrix_UB_21      0.914859E-1
_diffrn_orient_matrix_UB_22      0.69593E-2
_diffrn_orient_matrix_UB_23      0.758024E-1
_diffrn_orient_matrix_UB_31      0.181579E-1
_diffrn_orient_matrix_UB_32      -0.459128E-1
_diffrn_orient_matrix_UB_33      0.88635E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6691
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.3
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0046(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2575
_reflns_number_total             3771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0611948si20060629_094922.cif
_cod_data_source_block           MnNDC-DEF
_cod_original_formula_sum        'C17 H17 N1 O5 Mn'
_cod_database_code               4350554