<i>trans</i>-Diaquabis(2-quinolinecarboxylato-<i>N</i>,<i>O</i>)iron(II)–Ethanol–Water (1/2/2)
Okabe, Nobuo; Makino, Tomomi; Acta Crystallographica Section C 54 (1998) 1279–1280; doi:10.1107/S0108270198004739

data_2007612
_publ_section_title
;<i>trans</i>-Diaquabis(2-quinolinecarboxylato-<i>N</i>,<i>O</i>)iron(II)--Ethanol--Water
 (1/2/2)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1279
_journal_page_last               1280
_journal_paper_doi               10.1107/S0108270198004739
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          ' [Fe(C10 H6 N O2)2 (H2O)2], 2H2 O, 2C2H6O'
_chemical_formula_moiety         ' [Fe(C10H6NO2)~2~(H2O)~2~](H2O)~2~(C2H5OH)~2~'
_chemical_formula_sum            'C24 H32 Fe N2 O10'
_chemical_formula_weight         564.371
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (Vol. IV)'
_cell_angle_alpha                106.31(2)
_cell_angle_beta                 108.15(2)
_cell_angle_gamma                77.88(2)
_cell_formula_units_Z            1
_cell_length_a                   9.057(2)
_cell_length_b                   11.092(3)
_cell_length_c                   7.299(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      21.65
_cell_volume                     662.7(3)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure
 Corporation, 1988)
;
_computing_data_reduction
; TEXSAN (Molecular Structure
Corporation, 1985)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  ' TEXSAN'
_computing_structure_solution
'MITHRIL (Gilmore, 1984), DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3241
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2850
_refine_ls_R_factor_obs          .068
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .089
_reflns_number_observed          2850
_reflns_number_total             3049
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            fg1437.cif
_cod_data_source_block           fg1437
_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 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        C24H32N2O10Fe
_cod_database_code               2007612