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_7015548
_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            'C186 H162 Fe9 N10 O53'
_chemical_formula_weight         3888.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.2720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5836(5)
_cell_length_b                   23.4043(4)
_cell_length_c                   32.2296(5)
_cell_measurement_temperature    100(2)
_cell_volume                     17608.7(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0877
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            106202
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.755144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7980
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.87
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2227
_refine_ls_number_reflns         18310
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+116.4710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                12930
_reflns_number_total             18310
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt01712d.txt
_cod_data_source_block           Murrie_Fe9
_cod_original_cell_volume        17608.7(5)
_cod_database_code               7015548