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_7027373
_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 H37 Cl5 Fe2 N10 O3'
_chemical_formula_weight         934.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_cell_length_c                   28.778(4)
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_computing_publication_material  'Siemens SHELXTL'
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_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'NONIUS CAD4'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    1.033
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_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      ?
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_exptl_crystal_size_mid          0.20
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         5552
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_refine_ls_restrained_S_obs      1.596
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_obs          0.0744
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2347
_refine_ls_wR_factor_obs         0.1990
_reflns_number_observed          2141
_reflns_number_total             5552
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901905gsup1.cif
_cod_data_source_block           complex1
_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^)+(0.0900P)^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^)+(0.0900P)^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        8584.6(20)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027373