Triaqua-1κ<i>O</i>,2κ<i>O</i>,3κ<i>O</i>-hexakis-μ-chloroacetato-1:2κ^4^<i>O</i>:<i>O</i>';2:3κ^4^<i>O</i>:<i>O</i>';1:3κ^4^<i>O</i>:<i>O</i>'-μ~3~-oxo-triiron(III) nitrate trihydrate
Ren, X. M.; Okudera, H.; Kremer, R. K.; Acta Crystallographica Section E 60 (2004) m14–m16; doi:10.1107/S1600536803026400

data_2203065
_publ_section_title
;Triaqua-1\k<i>O</i>,2\k<i>O</i>,3\k<i>O</i>-hexakis-\m-chloroacetato-1:2\k^4^<i>O</i>:<i>O</i>';2:3\k^4^<i>O</i>:<i>O</i>';1:3\k^4^<i>O</i>:<i>O</i>'-\m~3~-oxo-triiron(III)
 nitrate trihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m14
_journal_page_last               m16
_journal_paper_doi               10.1107/S1600536803026400
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe3 O (C2 H2 Cl O2)6 (H2 O)3] N O3 , 3H2 O'
_chemical_formula_moiety         'C12 H18 Cl6 Fe3 O16 + , N O3 - , 3H2 O'
_chemical_formula_sum            'C12 H24 Cl6 Fe3 N O22'
_chemical_formula_weight         914.57
_chemical_name_systematic
;
Triaqua-1\kO,2\kO,3\kO-hexakis-\m-monochloroacetato-
1:2\k^4^O:O';2:3\k^4^O:O';1:3\k^4^O:O'-\m~3~-oxo-triiron(III)
nitrate trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 96.35(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.523(3)
_cell_length_b                   14.768(3)
_cell_length_c                   17.601(4)
_cell_measurement_reflns_used    24332
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      1.80
_cell_volume                     3235.2(13)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20401
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(IPDS; Stoe & Cie, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.035
_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^)+(0.065P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                4634
_reflns_number_total             5682
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6001.cif
_cod_data_source_block           I
_cod_original_cell_volume        3235.1(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203065
_cod_database_fobs_code          2203065