Tris(8-hydroxyquinolinato)iron(III) Ethanol Solvate
Pech, Lucija; Bankovsky, Yurii A.; Kemme, Andrejs; Lejejs, Janis; Acta Crystallographica Section C 53 (1997) 1043–1045; doi:10.1107/S0108270197003831

data_2006414
_publ_contact_author
;
      Dr Lucija Pech
      Institut of Inorganic Chemistry
      Latvian Academy of Sciences
      34 Miera Str.
      Salaspils, LV-2169
      Latvia
;
_publ_section_title
;
 Tris(8-hydroxyquinolinato)iron(III) Ethanol Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1043
_journal_page_last               1045
_journal_paper_doi               10.1107/S0108270197003831
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe (C9 H6 N O)3] , C2 H6 O'
_chemical_formula_moiety         'C27 H18 Fe N3 O3 , C2 H6 O'
_chemical_formula_structural     'Fe (C9 H6 N O)3 , C2 H6 O'
_chemical_formula_sum            'C29 H24 Fe N3 O4'
_chemical_formula_weight         534.3
_chemical_name_systematic
;
tris(8-hydroxyquinolinate)iron(III) ethanol solvate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 120.73(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   11.189(2)
_cell_length_b                   13.416(3)
_cell_length_c                   19.409(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14
_cell_volume                     2504.4(10)
_computing_cell_refinement       'Syntex P2~1~ Software'
_computing_data_collection       'Syntex P2~1~ Software (Syntex, 1976)'
_computing_data_reduction        'Syntex P2~1~ Software'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) implemented on an IBM-PC/AT'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2418
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.944
_refine_ls_goodness_of_fit_obs   0.972
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         2417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_restrained_S_obs      0.972
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          .062
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.156
_refine_ls_wR_factor_obs         .141
_reflns_number_observed          1938
_reflns_number_total             2418
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1310.cif
_cod_data_source_block           HC0017
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' 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^)+(0.1000P)^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^)+(0.1000P)^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_cell_volume        2504.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006414