An interpenetrated pillared-layer MOF: Synthesis, structure, sorption and magnetic properties
Jia, Li-Na; Zhao, Yang; Hou, Lei; Cui, Lin; Wang, Hai-Hua; Wang, Yao-Yu; Journal of Solid State Chemistry 210 (2014) 251–255; doi:10.1016/j.jssc.2013.11.008

data_1562487
_publ_section_title
;
 An interpenetrated pillared-layer MOF: Synthesis, structure, sorption and
 magnetic properties
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              251
_journal_page_last               255
_journal_paper_doi               10.1016/j.jssc.2013.11.008
_journal_volume                  210
_journal_year                    2014
_chemical_formula_sum            'C38 H30 Co2 N4 O8'
_chemical_formula_weight         788.52
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.560(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.710(7)
_cell_length_b                   15.286(5)
_cell_length_c                   17.893(5)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.50
_cell_volume                     5529(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29638
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9448
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         10761
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0964P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                5254
_reflns_number_total             10761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-210-251.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               1562487