Structure of [<i>N</i>,<i>N</i>'-<i>o</i>-phenylenebis(salicylideneaminato)]iron(III) chloride as a five-coordinate monomer
Elmali, A.; Elerman, Y.; Svoboda, I.; Fuess, H.; Acta Crystallographica Section C 49 (1993) 1365–1367; doi:10.1107/S0108270193000617

data_2001540
_publ_section_title
;
 Structure of
 [<i>N</i>,<i>N</i>'-<i>o</i>-phenylenebis(salicylideneaminato)]iron(III)
 chloride as a five-coordinate monomer
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1365
_journal_page_last               1367
_journal_paper_doi               10.1107/S0108270193000617
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H14 Cl Fe N2 O2'
_chemical_formula_sum            'C20 H14 Cl Fe N2 O2'
_chemical_formula_weight         405.64
_chemical_name_systematic
;
(N,N'-o-Phenylenedisalicylideneaminato)iron(III)chloride
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                101.55(2)
_cell_angle_beta                 94.18(2)
_cell_angle_gamma                92.49(2)
_cell_formula_units_Z            3
_cell_length_a                   15.106(7)
_cell_length_b                   13.570(5)
_cell_length_c                   7.386(3)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    303
_cell_measurement_theta_max      20.54
_cell_measurement_theta_min      17.55
_cell_volume                     1476.8(11)
_computing_structure_refinement  'Shelx76 (Sheldrick, 1976)'
_computing_structure_solution    'Shelxs86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      303
_diffrn_measurement_device       'Stoe STADI-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8245
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_type   'Gaussian integration'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       prism
_exptl_crystal_F_000             620.97
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.00263
_refine_ls_extinction_method     'empirical isotropic'
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0484
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0000/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0466
_reflns_number_observed          7844
_reflns_number_total             8077
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            sh1030.cif
_cod_data_source_block           DAT214
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'noref ' changed to 'noref'
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_hydrogen_treatment' value 'noref ' changed to 'noref'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0000/[\s^2^(F)+0.0001F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1.0000/[\s^2^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1476.83
_cod_database_code               2001540