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_7000085
_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            'C66 H132 Fe6 N4 O31'
_chemical_formula_weight         1812.87
_chemical_name_common            (Fe6O2(OH)2(piv)10(dipaH2)2).2MeCN.3H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6547(2)
_cell_length_b                   19.9776(2)
_cell_length_c                   21.4828(2)
_cell_measurement_temperature    123(2)
_cell_volume                     8864.48(15)
_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 0.999
_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  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            109403
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         10878
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0981P)^2^+5.9180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                8184
_reflns_number_total             10878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504270d.txt
_cod_data_source_block           lfj21\pbca1s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      pbca
_cod_database_code               7000085