Synthesis, Structure, and Magnetism of a Ferric 24-Azametallacrown-8 Complex
Shen Lin; Shi-Xiong Liu; Zhong Chen; Bi-Zhou Lin; Song Gao; Inorganic Chemistry 43 (2004) 2222–2224; doi:10.1021/ic035145w

data_4310785
_publ_contact_author_address
; Deptartment of Chemistry
  Fuzhou University
  Fuzhou 350002
  P. R. China
;
_publ_contact_author_email       shixiongliu@yahoo.com
_publ_contact_author_fax         '86 591 3729860'
_publ_contact_author_name        'Professor Shi-Xiong Liu'
_publ_contact_author_phone       '86 591 3729860'
_publ_section_title
;
 Synthesis, Structure, and Magnetism of a Ferric 24-Azametallacrown-8
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2222
_journal_page_last               2224
_journal_paper_doi               10.1021/ic035145w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C104 H158 Cl Fe8 N16 O43'
_chemical_formula_sum            'C104 H158 Cl Fe8 N16 O43'
_chemical_formula_weight         2802.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.8360(10)
_cell_angle_beta                 66.1360(10)
_cell_angle_gamma                66.2680(10)
_cell_formula_units_Z            2
_cell_length_a                   20.0060(3)
_cell_length_b                   20.2800(2)
_cell_length_c                   20.62840(10)
_cell_measurement_temperature    296(2)
_cell_volume                     6995.18(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXL/PC (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       '\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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.2862
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35563
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7260
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details
'A.C.T. North, D.C. Phillips, F.S.Mathews, 1968, Acta Cryst. A24,351'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2926
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1499
_refine_ls_number_reflns         24517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.2764
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2905
_reflns_number_gt                7517
_reflns_number_total             24517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035145wsi20031002_102144.cif
_cod_data_source_block           C104H158ClFe8N16O43
_cod_original_cell_volume        6995.18(13)
_cod_database_code               4310785