Using pseudohalides (NCS−, N3−) as a probe for the active site of (μ-alkoxo)diiron(III) complexes and to reveal a novel asymmetrical structure
Horng, Den-Nan; Lee, Kwang-Ming; Journal of the Chemical Society, Dalton Transactions  (1999) 2205–; doi:10.1039/a901905g

data_7027375
_publ_section_title
;
 Using pseudohalides (NCS&#x2212;, N3&#x2212;) as a probe for the active
 site of (\m-alkoxo)diiron(III) complexes and to reveal a novel
 asymmetrical structure
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2205
_journal_paper_doi               10.1039/a901905g
_journal_year                    1999
_chemical_formula_sum            'C35 H39 Fe2 N23 O7'
_chemical_formula_weight         1005.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_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                 102.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.338(4)
_cell_length_b                   15.685(3)
_cell_length_c                   28.017(6)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      17.20
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_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCSDP DATRD2'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'NONIUS CAD4'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'red wine'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
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_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
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_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.646
_refine_ls_hydrogen_treatment    calculated
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_refine_ls_number_reflns         8971
_refine_ls_number_restraints     20
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_refine_ls_restrained_S_obs      1.636
_refine_ls_R_factor_all          0.3903
_refine_ls_R_factor_obs          0.0828
_refine_ls_shift/esd_max         0.219
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3346
_refine_ls_wR_factor_obs         0.1944
_reflns_number_observed          1763
_reflns_number_total             8980
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901905gsup1.cif
_cod_data_source_block           complex9
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1178P)^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^)+(0.1178P)^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_cell_volume        9148.4(32)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027375