Access to new magnetic cores in Fe(III) and Fe(III)/Cu(II) spin clusters
Ferguson, Alan; McGregor, Julie; Brechin, Euan K.; Thomas, Lynne H.; Murrie, Mark; Dalton Transactions  (2009) 9395–9397; doi:10.1039/b913102g

data_7002727
_publ_section_title
;
 Access to new magnetic cores in Fe(III) and Fe(III)/Cu(II) spin
 clusters
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9395
_journal_page_last               9397
_journal_paper_doi               10.1039/b913102g
_journal_year                    2009
_chemical_formula_sum            'C146 H278 Fe14 N12 O70'
_chemical_formula_weight         4103.74
_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                114.028(2)
_cell_angle_beta                 97.097(2)
_cell_angle_gamma                102.894(2)
_cell_formula_units_Z            2
_cell_length_a                   14.404(2)
_cell_length_b                   28.015(3)
_cell_length_c                   28.977(5)
_cell_measurement_temperature    100(2)
_cell_volume                     10104(2)
_computing_cell_refinement       'CrystalClear 1.4.0 (Rigaku, 2008)'
_computing_data_collection       'CrystalClear 1.4.0 (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear 1.4.0 (Rigaku, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
;
'Rigaku R-AXIS RAPID IP Image Plate diffractometer'
;
_diffrn_measurement_method       \w
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            80792
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear 1.4.0 (Rigaku, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4342
_refine_diff_density_max         3.292
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1982
_refine_ls_number_reflns         40285
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.1163
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3062
_refine_ls_wR_factor_ref         0.3579
_reflns_number_gt                23340
_reflns_number_total             40285
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b913102g.txt
_cod_data_source_block           jm2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002727