Diaquachlorido(4-hydroxypyridine-2,6-carboxylato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')iron(III) 18-crown-6 dihydrate
Guo-Wei Zhou; A-Qing Wu; Ming-Sheng Wang; Guo-Cong Guo; Jin-Shun Huang; Acta Crystallographica Section E 63 (2007) m2463–m2464; doi:10.1107/S1600536807041955

data_2215358
_publ_section_title
;Diaquachlorido(4-hydroxypyridine-2,6-carboxylato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')iron(III)
 18-crown-6 dihydrate
;
_journal_coeditor_code           BI2229
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2463
_journal_page_last               m2464
_journal_paper_doi               10.1107/S1600536807041955
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Fe (C7 H3 N O5) Cl (H2 O)2] , C12 H24 O6 , 2H2 O'
_chemical_formula_moiety         'C7 H7 Cl Fe N O7 , C12 H24 O6 , 2H2 O'
_chemical_formula_sum            'C19 H35 Cl Fe N O15'
_chemical_formula_weight         608.78
_chemical_name_systematic
;
Diaquachlorido(4-hydroxypyridine-2,6-carboxylato-\k^3^N,O,O')iron(III)
18-crown-6 dihydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.971(12)
_cell_angle_beta                 89.779(11)
_cell_angle_gamma                81.075(11)
_cell_formula_units_Z            2
_cell_length_a                   7.7355(9)
_cell_length_b                   10.4503(17)
_cell_length_c                   17.185(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.96
_cell_volume                     1341.7(4)
_computing_cell_refinement
;
MSC/AFC7 Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_collection
;
MSC/AFC7 Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5197
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                2831
_reflns_number_total             4738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2229.cif
_cod_data_source_block           I
_cod_database_code               2215358
_cod_database_fobs_code          2215358