Structure, magnetic properties and epoxidation activity of iron(III) salicylaldimine complexes
Shyu, Huey-Lih; Wei, Ho-Hsiang; Lee, Gene-Hsaing; Wang, Yu; Journal of the Chemical Society, Dalton Transactions  (2000) 915–; doi:10.1039/a908648j

data_7009110
_publ_section_title
;
 Structure, magnetic properties and epoxidation activity of iron(III)
 salicylaldimine complexes
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              915
_journal_paper_doi               10.1039/a908648j
_journal_year                    2000
_chemical_formula_moiety         'C20 H21 N3 O2 Fe Cl '
_chemical_formula_sum            'C20 H21 Cl Fe N3 O2'
_chemical_formula_weight         426.70
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.701(4)
_cell_length_b                   13.552(4)
_cell_length_c                   19.941(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      10.68
_cell_measurement_theta_min      8.60
_cell_volume                     3972.8(17)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3490
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.90
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1772.12
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_obs   1.48
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_refine_ls_number_reflns         1370
_refine_ls_R_factor_all          0.160
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1370
_reflns_number_total             3490
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            a908648j.txt
_cod_data_source_block           ic5154
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' 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^(F)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3972.7(16)
_cod_original_formula_sum        'C20 H21 N3 O2 Fe Cl '
_cod_database_code               7009110