Synthesis of new polymetallic iron(iii) clusters containing polycarboxylate ligands based on cavity-blocked cyclen
Abu-Nawwas, Abd-Alhakeem H.; Mason, Pamela V.; Milway, Victoria A.; Muryn, Christopher A.; Pritchard, Robin J.; Tuna, Floriana; Collison, David; Winpenny, Richard E. P.; Dalton Transactions  (2008) 198–200; doi:10.1039/b715317c

data_7003297
_publ_section_title
;
 Synthesis of new polymetallic iron(iii) clusters containing
 polycarboxylate ligands based on cavity-blocked cyclen
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              198
_journal_page_last               200
_journal_paper_doi               10.1039/b715317c
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C72 H238 Cl10 Fe9 N24 O81'
_chemical_formula_sum            'C72 H238 Cl10 Fe9 N24 O81'
_chemical_formula_weight         3594.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-09-21T07:30:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.77(3)
_cell_angle_beta                 95.26(3)
_cell_angle_gamma                116.69(3)
_cell_formula_units_Z            2
_cell_length_a                   16.752(3)
_cell_length_b                   16.968(3)
_cell_length_c                   30.959(6)
_cell_measurement_reflns_used    5673
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.6933
_cell_volume                     7815(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6933
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            56408
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2003)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1811
_refine_ls_number_reflns         30664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+45.4084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                26846
_reflns_number_total             30664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715317c.txt
_cod_data_source_block           ak73
_cod_original_cell_volume        7815(2)
_cod_database_code               7003297