The role of diisopropanolamine (dipaH3) in cluster dimerisation and polymerisation: from spin frustrated S= 5 FeIII 6 clusters to the novel 1-D covalent polymer of mixed valence [CoII3CoIII] tetramers.
Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Cashion, John D.; Berry, Kevin J.; Murray, Keith S.; Dalton transactions (Cambridge, England : 2003)  (2005) 3344–3352; doi:10.1039/b504270d

data_7000084
_publ_section_title
;
 The role of diisopropanolamine (dipaH3) in cluster dimerisation and
 polymerisation: from spin frustrated S= 5 FeIII 6 clusters to the
 novel 1-D covalent polymer of mixed valence [CoII3CoIII] tetramers.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3344
_journal_page_last               3352
_journal_paper_doi               10.1039/b504270d
_journal_year                    2005
_chemical_formula_sum            'C93 H96.5 Fe6 N7.5 O29'
_chemical_formula_weight         2118.38
_chemical_name_common            (Fe6O2(OH)2(benz)10(dipaH2)2).5.5MeCN.H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.3780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2496(2)
_cell_length_b                   14.3706(2)
_cell_length_c                   23.8310(3)
_cell_measurement_temperature    123(2)
_cell_volume                     4727.15(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & minor 1997)'
_computing_data_collection       'Collect (nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & minor 1997)'
_computing_molecular_graphics    XSEED
_computing_publication_material  XSEED
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52860
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11600
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+0.4091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                8431
_reflns_number_total             11600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504270d.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C93 H96.50 Fe6 N7.50 O29'
_cod_database_code               7000084