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_7027436
_publ_section_title
;
 Synthesis and characterization of dinuclear complexes containing the
 FeIII--F&#x200A;&#x200A;&#x00B7;&#x2005;&#x00B7;&#x2005;&#x00B7;&#x200A;&#x200A;(H2O)MII
 motif
;
_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            'C40 H45 B2 F8 Fe2 N6 O5'
_chemical_formula_weight         975.14
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.191(2)
_cell_length_b                   21.792(4)
_cell_length_c                   16.435(3)
_cell_measurement_temperature    120(2)
_cell_volume                     4356.0(13)
_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  0.1470
_diffrn_reflns_av_sigmaI/netI    0.1974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24408
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             2004
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.183
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_obs          0.0850
_refine_ls_shift/esd_max         -0.054
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+5.5131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2144
_refine_ls_wR_factor_obs         0.1636
_reflns_number_observed          3941
_reflns_number_total             8541
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902678isup1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+5.5131P] 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^)+(0.0720P)^2^+5.5131P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4356.0(15)
_cod_database_code               7027436