Aquachloro(dimethyl sulfoxide-κ<i>O</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')iron(III)
Rafizadeh, M; Mehrabi, B; Amani, V.; Acta Crystallographica Section E 62 (2006) m1332–m1334; doi:10.1107/S1600536806017387

data_2209213
_publ_section_title
;Aquachloro(dimethyl
 sulfoxide-\k<i>O</i>)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')iron(III)
;
_journal_coeditor_code           HK2038
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1332
_journal_page_last               m1334
_journal_paper_doi               10.1107/S1600536806017387
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Fe Cl (C7 H3 N1 O4) (C2 H6 O S) (C7 H3 N1 O4) (H2 O1)]'
_chemical_formula_moiety         'C9 H11 Cl Fe N O6 S'
_chemical_formula_sum            'C9 H11 Cl Fe N O6 S'
_chemical_formula_weight         352.55
_chemical_name_systematic
;
Aquachloro(dimethyl
sulfoxide-\kO)(pyridine-2,6-dicarboxylato-\\k^3^O,N,O')iron(III)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.014(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2641(4)
_cell_length_b                   10.3018(4)
_cell_length_c                   17.7667(10)
_cell_measurement_reflns_used    35883
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      61.82
_cell_measurement_theta_min      3.95
_cell_volume                     1329.54(12)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2005)'
_computing_molecular_graphics    'X-STEP (Stoe & Cie, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\f? \w?'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'longfine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27972
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_correction_T_min  0.5536
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2004)'
_exptl_crystal_colour            green--yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.6263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3563
_reflns_number_total             4048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209213
_cod_database_fobs_code          2209213