Series of Porous 3-D Coordination Polymers Based on Iron(III) and Porphyrin Derivatives
Fateeva, Alexandra; Devautour-Vinot, Sabine; Heymans, Nicolas; Devic, Thomas; Grenèche, Jean-Marc; Wuttke, Stefan; Miller, Stuart; Lago, Ana; Serre, Christian; De Weireld, Guy; Maurin, Guillaume; Vimont, Alexandre; Férey, Gérard; Chemistry of Materials 23 (2011) 4641–; doi:10.1021/cm2025747

data_4000830
_publ_section_title
;
 Series of Porous 3-D Coordination Polymers Based on Iron(III) and
 Porphyrin Derivatives
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4641
_journal_paper_doi               10.1021/cm2025747
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         C48H24CsFeN4NiO8
_chemical_formula_sum            'C24 H12 Cs0.5 Fe0.5 N2 Ni0.5 O4'
_chemical_formula_weight         516.09
_chemical_name_common            Fe(NiPp-TC)Cs
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.307(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3772(13)
_cell_length_b                   24.965(4)
_cell_length_c                   29.960(5)
_cell_measurement_reflns_used    7882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      1.36
_cell_volume                     5508.6(16)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.1551
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            20786
_diffrn_reflns_theta_full        29.72
_diffrn_reflns_theta_max         29.72
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.717
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0878P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                3221
_reflns_number_total             7720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2025747_si_002.cif
_cod_data_source_block           MIL141_Cs_RT
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C24 H12 Cs0.50 Fe0.50 N2 Ni0.50 O4'
_cod_database_code               4000830