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_7000086
_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_moiety         {[Co4OH(piv)4(pivH)2(dipaH)2].2MeCN}n
_chemical_formula_sum            'C46 H89 Co4 N4 O17'
_chemical_formula_weight         1205.93
_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                 104.03
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.92460(10)
_cell_length_b                   20.0660(2)
_cell_length_c                   17.2700(2)
_cell_measurement_temperature    123(2)
_cell_volume                     5690.09(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57686
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         9986
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+10.5726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                7852
_reflns_number_total             9986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504270d.txt
_cod_data_source_block           lfj17s
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000086