Synthesis and characterization of dinuclear complexes containing the FeIII‒F · · · (H2O)MII motif
Ghiladi, Morten; Jensen, Kenneth B.; Jiang, Jianzhong; McKenzie, Christine J.; Mørup, Steen; Søtofte, Inger; Ulstrup, Jens; Journal of the Chemical Society, Dalton Transactions  (1999) 2675–; doi:10.1039/a902678i

data_7027435
_publ_section_title
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 Synthesis and characterization of dinuclear complexes containing the
 FeIII--F&#x200A;&#x200A;&#x00B7;&#x2005;&#x00B7;&#x2005;&#x00B7;&#x200A;&#x200A;(H2O)MII
 motif
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_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2675
_journal_paper_doi               10.1039/a902678i
_journal_year                    1999
_chemical_formula_sum            'C36 H49 B2 Cu F10 Fe N6 O5'
_chemical_formula_weight         976.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 112.2600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9414(8)
_cell_length_b                   13.6413(6)
_cell_length_c                   18.8617(9)
_cell_measurement_temperature    120(2)
_cell_volume                     4272.3(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28694
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.929
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             2008
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         10844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_obs          0.0538
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+3.8700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1481
_refine_ls_wR_factor_obs         0.1228
_reflns_number_observed          7590
_reflns_number_total             10844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902678isup1.cif
_cod_data_source_block           fecu5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+3.8700P] 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^)+(0.0661P)^2^+3.8700P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7027435