<i>cis</i>-Diaquabis(quinoline-2-carboxylato-κ^2^<i>N,O</i>)iron(II)–quinoline-2-carboxylic acid–water (2/1/2)
Okabe, Nobuo; Muranishi, Yasunori; Acta Crystallographica Section E 59 (2003) m220–m222; doi:10.1107/S1600536803006603

data_2201865
_publ_section_title
;<i>cis</i>-Diaquabis(quinoline-2-carboxylato-\k^2^<i>N,O</i>)iron(II)--quinoline-2-carboxylic
 acid--water (2/1/2)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m220
_journal_page_last               m222
_journal_paper_doi               10.1107/S1600536803006603
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Fe (C8 H8 N1 O2)2 (H2 O1)2]2, C10 H7 N O2, 2H2 O'
_chemical_formula_moiety         '2C20 H16 Fe N2 O6, C10 H7 N O2, 2H2 O'
_chemical_formula_sum            'C50 H43 Fe2 N5 O16'
_chemical_formula_weight         1081.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.20(2)
_cell_angle_beta                 101.94(2)
_cell_angle_gamma                117.790(10)
_cell_formula_units_Z            2
_cell_length_a                   12.662(3)
_cell_length_b                   13.438(3)
_cell_length_c                   16.340(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      12.7
_cell_volume                     2326.0(10)
_computing_cell_refinement       MSC/AFC
_computing_data_collection
'MSC/AFC (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
' SIR97 (Altomare et al., 1999) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11146
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.48
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10701
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                4869
_reflns_number_total             10701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6248.cif
_cod_data_source_block           I
_cod_database_code               2201865