Aquabis(4-morpholinyldithiocarbamato)iron(III) trifluoromethanesulfonate
Wu, Bei; Taylor, Max R.; Martin, Lisandra L.; Acta Crystallographica Section E 59 (2003) m1083–m1085; doi:10.1107/S1600536803024462

data_2202450
_publ_section_title
;
 Aquabis(4-morpholinyldithiocarbamato)iron(III)
 trifluoromethanesulfonate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1083
_journal_page_last               m1085
_journal_paper_doi               10.1107/S1600536803024462
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (C5 H8 N O S2)2 (H2 O)] C F3 S O3'
_chemical_formula_moiety         'C10 H18 Fe N2 O3 S4 1+, C F3 O3 S 1-'
_chemical_formula_sum            'C11 H18 F3 Fe N2 O6 S5'
_chemical_formula_weight         547.44
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.929(6)
_cell_length_b                   10.197(3)
_cell_length_c                   11.214(4)
_cell_measurement_reflns_used    7138
_cell_measurement_temperature    168
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.11
_cell_volume                     2164.5(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction
'SAINT (Bruker, 2000) and Xtal3.7 ADDREF and SORTRF (Hall et al., 2000)'
_computing_molecular_graphics    Xtal3.7
_computing_publication_material  'Xtal3.7 BONDLA and CIFIO'
_computing_structure_refinement  'Xtal3.7 CRYLSQ'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      168
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type
;
Bruker SMART CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fixed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .059
_diffrn_reflns_av_sigmaI/netI    .039
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26787
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .94
_refine_diff_density_min         -.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .989
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2157
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .018
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + (0.03F~o~^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .096
_refine_ls_wR_factor_ref         .094
_reflns_number_gt                1677
_reflns_number_total             2316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6293.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C11 H18 F3 Fe1 N2 O6 S5'
_cod_database_code               2202450
_cod_database_fobs_code          2202450