Fe20 Cluster Units Based Coordination Polymer from in Situ Ligand Conversion and Trapping of an Intermediate
Yong-Fei Zeng; Xin Hu; Li Xue; Sui-Jun Liu; Tong-Liang Hu; Xian-He Bu; Inorganic Chemistry 51 (2012) 9571–9573; doi:10.1021/ic300963z

data_4330341
_publ_section_title
;
 Fe20 Cluster Units Based Coordination Polymer from in Situ Ligand
 Conversion and Trapping of an Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9571
_journal_page_last               9573
_journal_paper_doi               10.1021/ic300963z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C190 H302 Fe20 N8 O76'
_chemical_formula_weight         5003.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.847(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.812(5)
_cell_length_b                   31.648(8)
_cell_length_c                   20.691(6)
_cell_measurement_reflns_used    25444
_cell_measurement_temperature    113
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.2
_cell_volume                     11103(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'profile data from \w-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  0.1389
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83572
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         19550
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.1319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1615P)^2^+29.7507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3227
_refine_ls_wR_factor_ref         0.3575
_reflns_number_gt                12875
_reflns_number_total             19550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300963z_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4330341