A new Fe6 ferric cluster: synthesis, crystal structure and magnetic properties
Qian, Jing; Tian, Jinlei; Gu, Wen; Gao, Song; Xin, Liu; Yan, Shiping; Ribas, Joan; Liao, Daizheng; Cheng, Peng; Dalton Transactions  (2008) 6948–6952; doi:10.1039/b808916g

data_7004587
_publ_section_title
;
 A new Fe6 ferric cluster: synthesis, crystal structure and magnetic
 properties
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              6948
_journal_page_last               6952
_journal_paper_doi               10.1039/b808916g
_journal_year                    2008
_chemical_formula_sum            'C62 H100 Cl4 Fe6 N14 O42'
_chemical_formula_weight         2190.46
_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                66.961(11)
_cell_angle_beta                 77.398(11)
_cell_angle_gamma                72.896(10)
_cell_formula_units_Z            1
_cell_length_a                   13.247(2)
_cell_length_b                   13.847(3)
_cell_length_c                   14.172(3)
_cell_measurement_reflns_used    2304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.3
_cell_volume                     2270.7(8)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'w/ and f/ scan'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11568
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.8558
_exptl_absorpt_correction_T_min  0.8029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0550
_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^)+(0.1169P)^2^+1.6989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                5938
_reflns_number_total             7861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808916g.txt
_cod_data_source_block           dd
_cod_original_cell_volume        2270.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004587