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_4334616
_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            'C92 H87 Cl2 Co2 Fe4 N17'
_chemical_formula_weight         1842.95
_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                72.228(4)
_cell_angle_beta                 86.533(4)
_cell_angle_gamma                76.061(3)
_cell_formula_units_Z            2
_cell_length_a                   12.740(3)
_cell_length_b                   18.127(3)
_cell_length_c                   19.225(4)
_cell_measurement_reflns_used    10759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.411
_cell_measurement_theta_min      2.1905
_cell_volume                     4103.0(15)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68869
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         18902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.3357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                11549
_reflns_number_total             18902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302694y_si_002_3.cif
_cod_data_source_block           Fe2CoLClacn
_cod_original_cell_volume        4102.9(14)
_cod_database_code               4334616