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_7027374
_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            'C37 H41 Cl3 Fe2 N12 O5 S2'
_chemical_formula_weight         1015.99
_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                 99.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.638(3)
_cell_length_b                   22.508(3)
_cell_length_c                   17.667(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.37
_cell_measurement_theta_min      4.77
_cell_volume                     5347.8(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_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       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.2552
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7271
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        14.21
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'red wine'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.587
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_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    calculated
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_refine_ls_number_reflns         6930
_refine_ls_number_restraints     21
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_refine_ls_restrained_S_obs      1.314
_refine_ls_R_factor_all          0.2380
_refine_ls_R_factor_obs          0.0894
_refine_ls_shift/esd_max         -0.031
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3199
_refine_ls_wR_factor_obs         0.2420
_reflns_number_observed          1923
_reflns_number_total             6933
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901905gsup1.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1636P)^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^)+(0.1636P)^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        5347.7(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027374