Metal Atom Lability in Polynuclear Complexes
Emily V. Eames; Raúl Hernández Sánchez; Theodore A. Betley; Inorganic Chemistry 52 (2013) 5006–5012; doi:10.1021/ic302694y

data_4334614
_publ_section_title
;
 Metal Atom Lability in Polynuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5006
_journal_page_last               5012
_journal_paper_doi               10.1021/ic302694y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C110.7 H108.7 Cl4 Fe7 N12 O2'
_chemical_formula_weight         2171.95
_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                79.669(5)
_cell_angle_beta                 74.646(5)
_cell_angle_gamma                79.387(5)
_cell_formula_units_Z            1
_cell_length_a                   12.761(3)
_cell_length_b                   13.232(3)
_cell_length_c                   15.826(4)
_cell_measurement_reflns_used    6397
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.7985
_cell_measurement_theta_min      2.2175
_cell_volume                     2508.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33351
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1123
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+0.0755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                5004
_reflns_number_total             8905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302694y_si_002_1.cif
_cod_data_source_block           Fe7L2Cl4thf2
_cod_original_cell_volume        2508.9(10)
_cod_original_formula_sum        'C110.70 H108.70 Cl4 Fe7 N12 O2'
_cod_database_code               4334614