Structure of bis[chloro{1-[(4-chloro-2-hydroxyphenyl)iminomethyl]naphthalen-2-olato-<i>O</i>,<i>O</i>',<i>N</i>}iron(III)]
Elmali, A.; Elerman, Y.; Svoboda, I.; Fuess, H.; Acta Crystallographica Section C 49 (1993) 965–967; doi:10.1107/S0108270192012228

data_2001710
_publ_section_title
;Structure of
 bis[chloro{1-[(4-chloro-2-hydroxyphenyl)iminomethyl]naphthalen-2-olato-<i>O</i>,<i>O</i>',<i>N</i>}iron(III)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              965
_journal_page_last               967
_journal_paper_doi               10.1107/S0108270192012228
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C34 H20 Cl4 Fe2 N2 O4'
_chemical_formula_structural     '[Fe2 Cl2 (C17 H10 Cl1 N1 O2)2]'
_chemical_formula_sum            'C34 H20 Cl4 Fe2 N2 O4'
_chemical_formula_weight         774.05
_chemical_name_systematic
;
dichlorobis-\m-{1-[4-chloro-(2-oxido-1:2\k^2^O')-phenyliminomethyl]naphalen-
2-olato}-1\k^2^N,O;2\k^2^N,O-diiron(III)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 125.060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9600(10)
_cell_length_b                   20.467(2)
_cell_length_c                   11.5650(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301
_cell_measurement_theta_max      11.26
_cell_measurement_theta_min      1.98
_cell_volume                     1542.3(3)
_computing_cell_refinement
' Enraf-Nonius Structure Determination Package'
_computing_data_collection
'Enraf-Nonius Structure Determination Package (Frenz, 1985)'
_computing_data_reduction
' Enraf-Nonius Structure Determination Package'
_computing_structure_refinement  'Shelx76 (Sheldrick, 1976)'
_computing_structure_solution    'Shelxs86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      301
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2973
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       prism
_exptl_crystal_F_000             779.96
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     ' none'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     124
_refine_ls_number_reflns         869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.375
_refine_ls_R_factor_obs          0.0685
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.6866/[\s^2^(F)+0.0F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0489
_reflns_number_observed          869
_reflns_number_total             1620
_reflns_observed_criterion       F<4.0\s(F)
_cod_data_source_file            sh1022.cif
_cod_data_source_block           DAT219
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '2.6866/[\s^2^(F)+0.0F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
2.6866/[\s^2^(F)+0.0F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1542.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001710