A Five-Coordinated Monomer of Chloro[<i>N</i>,<i>N</i>'-(di-2-hydroxy-1-naphthylidene)-1,2-diaminobenzene]iron(III)
Elerman, Yalçın; Kabak, Mehmet; Ülkü, Dinçer; Acta Crystallographica, Section C: Crystal Structure Communications 53 (1997) 712–714; doi:10.1107/S0108270197000607

data_2006197
_publ_section_title
;A Five-Coordinated Monomer of
 Chloro[<i>N</i>,<i>N</i>'-(di-2-hydroxy-1-naphthylidene)-1,2-diaminobenzene]iron(III)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              712
_journal_page_last               714
_journal_paper_doi               10.1107/S0108270197000607
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[FeCl(C~28~H~18~N~2~O~2~)].C~4~H~8~O~2~'
_chemical_formula_moiety         '[FeCl(C~28~H~18~N~2~O~2~)].C~4~H~8~O~2~'
_chemical_formula_sum            'C32 H26 Cl Fe N2 O4'
_chemical_formula_weight         593.85
_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
_cell_angle_alpha                94.431(10)
_cell_angle_beta                 101.179(11)
_cell_angle_gamma                99.730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3218(7)
_cell_length_b                   9.5837(5)
_cell_length_c                   15.5376(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      3
_cell_volume                     1333.44(16)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2161
_diffrn_reflns_theta_max         23.1
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type
'\y scan (Kopfmann & Huber, 1968; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_obs          .067
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0951P)^2^+2.6167P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.165
_refine_ls_wR_factor_obs         .160
_reflns_number_observed          2023
_reflns_number_total             2161
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1079.cif
_cod_data_source_block           I
_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^)+(0.0951P)^2^+2.6167P] 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^)+(0.0951P)^2^+2.6167P] 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        1333.44(2)
_cod_database_code               2006197