Access to an unusual Fe9 core topology from the initial use of tricine in iron(III) cluster chemistry.
Graham, Kristoffer; Ferguson, Alan; Douglas, Fraser J.; Thomas, Lynne H.; Murrie, Mark; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3125–3127; doi:10.1039/c0dt01712d

data_7015547
_publ_section_title
;
 Access to an unusual Fe9 core topology from the initial use of tricine
 in iron(III) cluster chemistry.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3125
_journal_page_last               3127
_journal_paper_doi               10.1039/c0dt01712d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C84 H78 Fe3 N O28'
_chemical_formula_weight         1717.02
_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_date             2010-10-11T14:06:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.065(9)
_cell_angle_beta                 73.140(8)
_cell_angle_gamma                70.837(9)
_cell_formula_units_Z            2
_cell_length_a                   14.967(4)
_cell_length_b                   16.091(4)
_cell_length_c                   18.659(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3948.2(17)
_computing_cell_refinement       'Apex II (Bruker AXS BV,2010)'
_computing_data_collection       'Apex II (Bruker AXS BV,2010)'
_computing_data_reduction        'Apex II (Bruker AXS BV,2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'CCD; rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1681
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_limit_h_max       14
_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       -17
_diffrn_reflns_number            72280
_diffrn_reflns_theta_full        20.05
_diffrn_reflns_theta_max         20.05
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+19.2710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                4643
_reflns_number_total             7390
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt01712d.txt
_cod_data_source_block           murrie1
_cod_original_cell_volume        3948.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015547