[Fe(H<i>L</i>)Cl~2~]^.^EtOH, where H<i>L</i> is the monoanion of benzoylacetone <i>S</i>-<i>n</i>-propylisothiosemicarbazone
Argay, Gyula; Kálmán, Alajos; Leovac, Vukadin M.; Acta Crystallographica Section C 55 (1999) 1440–1443; doi:10.1107/S0108270199007647

data_2008936
_publ_section_title
;
 [Fe(H<i>L</i>)Cl~2~]^.^EtOH, where H<i>L</i> is the monoanion of
 benzoylacetone <i>S</i>-<i>n</i>-propylisothiosemicarbazone
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1440
_journal_page_last               1443
_journal_paper_doi               10.1107/S0108270199007647
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe (C14 H18 N3 O S) Cl2], C2 H6 O'
_chemical_formula_moiety         '[C14 H18 Cl2 Fe1 N3 O1 S1].C2 H6 O1'
_chemical_formula_sum            'C16 H24 Cl2 Fe N3 O2 S'
_chemical_formula_weight         449.19
_chemical_name_common
; Benzoylacetone-(S-n-propylisothiosemicarbazonato)iron(III)
 dichloride ethanol solvate
;
_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                69.460(10)
_cell_angle_beta                 71.690(10)
_cell_angle_gamma                68.870(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7390(10)
_cell_length_b                   11.680(2)
_cell_length_c                   11.858(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.87
_cell_measurement_theta_min      14.94
_cell_volume                     1032.5(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and  PX (P\'ark\'anyi, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '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     0.710730
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6088
_diffrn_reflns_theta_full        29.42
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.4248P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                3173
_reflns_number_total             5678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1418.cif
_cod_data_source_block           le4f
_cod_original_formula_sum        'C16 H24 Cl2 Fe1 N3 O2 S1'
_cod_database_code               2008936