Fe2±based layered porous coordination polymers and soft encapsulation of guests via redox activity
Horike, Satoshi; Sugimoto, Masayuki; Kongpatpanich, Kanokwan; Hijikata, Yuh; Inukai, Munehiro; Umeyama, Daiki; Kitao, Shinji; Seto, Makoto; Kitagawa, Susumu; Journal of Materials Chemistry A 1 (2013) 3675–; doi:10.1039/c3ta01414b

data_7239507
_publ_section_title
;
 Fe2+-based layered porous coordination polymers and soft encapsulation of
 guests via redox activity
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3675
_journal_paper_doi               10.1039/c3ta01414b
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C18 H12 Fe I2.5 N2 O4'
_chemical_formula_weight         693.40
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.230(14)
_cell_length_b                   11.580(15)
_cell_length_c                   17.68(2)
_cell_measurement_temperature    223(2)
_cell_volume                     2074(5)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        yadokari
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_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  0.1219
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15213
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    4.474
_exptl_absorpt_correction_T_max  0.4681
_exptl_absorpt_correction_T_min  0.4681
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.228
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.2631
_refine_ls_R_factor_gt           0.1548
_refine_ls_shift/su_max          0.218
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3527
_refine_ls_wR_factor_ref         0.4283
_reflns_number_gt                2005
_reflns_number_total             4720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta01414b.txt
_cod_data_source_block           FeCID-1_Iodine
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C18 H12 Fe I2.50 N2 O4'
_cod_database_code               7239507