A Five-Coordinate Bis(<i>p</i>-bromophenylsalicylaldimino)chloroiron(III) Complex
Elerman, Y.; Paulus, H.; Acta Crystallographica Section C 52 (1996) 1971–1973; doi:10.1107/S0108270196005422

data_2005197
_publ_contact_author
;
Yalcin ELERMAN
Dept. of Engineering Pyhsics,
Faculty of Sciences,
University of Ankara,
06100 Besevler - Ankara, Turkey
;
_publ_section_title
;
 A Five-Coordinate
 Bis(<i>p</i>-bromophenylsalicylaldimino)chloroiron(III) Complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1971
_journal_page_last               1973
_journal_paper_doi               10.1107/S0108270196005422
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe Cl (C13 H9 Br N O)2]'
_chemical_formula_sum            'C26 H18 Br2 Cl Fe N2 O2'
_chemical_formula_weight         641.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 98.26(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.068(1)
_cell_length_b                   21.731(2)
_cell_length_c                   11.293(1)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      30
_cell_volume                     2445.1(4)
_computing_cell_refinement       'REDU4 (Stoe & Cie, 1991)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1991)'
_computing_data_reduction        REDU4
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2913
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.02
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type
'empirical \y scan (Kopfman & Huber, 1968; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    'H-atom coordinates fixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_obs          0.035
_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^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.080
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          2422
_reflns_number_total             2913
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1355.cif
_cod_data_source_block           el31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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^)+(0.0449P)^2^] 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^)+(0.0449P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005197