On the rational synthesis and properties of exchange-coupled heterotrinuclear systems containing [MAMBMB] and [MAMBMC] cores †
Verani, Cláudio Nazari; Rentschler, Eva; Weyhermüller, Thomas; Bill, Eckhard; Chaudhuri, Phalguni; Journal of the Chemical Society, Dalton Transactions  (2000) 4263–; doi:10.1039/b005768l

data_7010086
_publ_section_title
;
 On the rational synthesis and properties of exchange-coupled
 heterotrinuclear systems containing [MAMBMB] and [MAMBMC]
 cores&#x200A;&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4263
_journal_paper_doi               10.1039/b005768l
_journal_year                    2000
_chemical_formula_structural     '[C33 H45 Fe N10 Ni2 O6 S3], 2 MeCN'
_chemical_formula_sum            'C37 H51 Fe N12 Ni2 O6 S3'
_chemical_formula_weight         1029.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.095(2)
_cell_length_b                   15.534(3)
_cell_length_c                   21.134(4)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    293(2)
_cell_volume                     4577.9(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.1277
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19035
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.997
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1294
_refine_ls_wR_factor_obs         0.1119
_reflns_number_observed          3809
_reflns_number_total             7010
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005768l.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010086