A complex containing both five- and six-coordinate [bis(5-bromosalicylidene)benzene-1,2-diimine]chloroiron(III)
Elmali, Ayhan; Kavlakoglu, Ebru; Elerman, Yalc̨ın; Svoboda, Ingrid; Acta Crystallographica Section C 56 (2000) 1097–1099; doi:10.1107/S0108270100008714

data_2011332
_publ_section_title
;
 A complex containing both five- and six-coordinate
 [bis(5-bromosalicylidene)benzene-1,2-diimine]chloroiron(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1097
_journal_page_last               1099
_journal_paper_doi               10.1107/S0108270100008714
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Fe Cl (C20 H12 N2 O2)] [Fe Cl (C20 H12 N2 O2) H2 O] , C3 H7 N O'
_chemical_formula_moiety         'C40 H26 Br4 Cl2 Fe2 N4 O5 , C3 H7 N O'
_chemical_formula_sum            'C43 H33 Br4 Cl2 Fe2 N5 O6'
_chemical_formula_weight         1218.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.440(10)
_cell_angle_beta                 71.300(10)
_cell_angle_gamma                75.16(2)
_cell_formula_units_Z            2
_cell_length_a                   11.623(2)
_cell_length_b                   13.426(3)
_cell_length_c                   15.156(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      13.33
_cell_measurement_theta_min      2.96
_cell_volume                     2135.3(7)
_computing_cell_refinement       'CAD-4 Diffractometer Control Software'
_computing_data_collection
'CAD-4 Diffractometer Control Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'PLUTON92 (Spek, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71093
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .104
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9150
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.603
_exptl_absorpt_correction_T_max  .794
_exptl_absorpt_correction_T_min  .156
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .36
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0126P)^2^+1.3469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .121
_reflns_number_gt                7911
_reflns_number_total             7926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0126P)^2^+1.3469P] 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^)+(0.0126P)^2^+1.3469P] 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        2135.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011332
_cod_database_fobs_code          2011332