<i>trans,trans,trans</i>-Diethanoldiquinaldinatoiron(II)
Osawa, Kunitoyo; Furutachi, Hideki; Fujinami, Shuhei; Suzuki, Masatastu; Acta Crystallographica Section E 59 (2003) m315–m316; doi:10.1107/S1600536803009607

data_2202188
_publ_section_title
;
 <i>trans,trans,trans</i>-Diethanoldiquinaldinatoiron(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m315
_journal_page_last               m316
_journal_paper_doi               10.1107/S1600536803009607
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (C10 H6 N O2)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C24 H24 Fe N2 O6'
_chemical_formula_sum            'C24 H24 Fe N2 O6'
_chemical_formula_weight         492.30
_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'
_cell_angle_alpha                90
_cell_angle_beta                 91.461(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.816(2)
_cell_length_b                   9.557(3)
_cell_length_c                   19.948(5)
_cell_measurement_reflns_used    4502
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1108.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Molecular Structure Corporation/Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation/Rigaku, 2000)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8886
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2506
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00168|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                2006
_reflns_number_total             2511
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk6101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202188
_cod_database_fobs_code          2202188