Metal‒organic frameworks with pyridyl- and carboxylate-containing ligands: syntheses, structures and properties
Chen, Man-Sheng; Bai, Zheng-Shuai; Okamura, Taka-aki; Su, Zhi; Chen, Shui-Sheng; Sun, Wei-Yin; Ueyama, Norikazu; CrystEngComm 12 (2010) 1935–; doi:10.1039/b921850e

data_7212194
_publ_section_title
;
 Metal--organic frameworks with pyridyl- and carboxylate-containing
 ligands: syntheses, structures and properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1935
_journal_paper_doi               10.1039/b921850e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C18.50 H18.50 Mn N3.50 O6.50'
_chemical_formula_sum            'C18.5 H18.5 Mn N3.5 O6.5'
_chemical_formula_weight         448.81
_chemical_name_systematic
;
Mn(M4)(dmf)]-1/2(DMF)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-05-18
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.733(2)
_cell_length_b                   10.2319(14)
_cell_length_c                   20.283(3)
_cell_measurement_reflns_used    14389
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3887.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33949
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.9310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0447P)^2^+2.8623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3237
_reflns_number_total             4456
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b921850e.txt
_cod_data_source_block           1
_cod_original_cell_volume        3887.6(9)
_cod_original_formula_sum        'C18.50 H18.50 Mn N3.50 O6.50'
_cod_database_code               7212194