μ-Acetato-<i>O</i>:<i>O</i>'-μ-oxo-bis{[tris(2-pyridylmethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']iron(III)} Tris(trifluoromethanesulfonate) Dihydrate
Norman, R. E.; Peterson, N. L.; Chang, S.-C.; Acta Crystallographica Section C 53 (1997) 452–453; doi:10.1107/S0108270196015016

data_2006052
_publ_section_title
;\m-Acetato-<i>O</i>:<i>O</i>'-\m-oxo-bis{[tris(2-pyridylmethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']iron(III)}
 Tris(trifluoromethanesulfonate) Dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              452
_journal_page_last               453
_journal_paper_doi               10.1107/S0108270196015016
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Fe2 O1 (C2 H3 O2)(C18 H18 N4)2](C F3 O3 S)3, 2H2 O'
_chemical_formula_moiety
'C38 H39 Fe2 N8 O3 3+, (C F3 O3 S 1-)3, (H2 O)2'
_chemical_formula_sum            'C41 H43 F9 Fe2 N8 O14 S3'
_chemical_formula_weight         1250.71
_chemical_name_systematic
;
[(\m-Acetato)(\m-oxo)(bis(tris-(2-pyridylmethyl)amine)diiron(III)](triflate)
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'
_audit_creation_method           SHELXL
_cell_angle_alpha                105.11(2)
_cell_angle_beta                 114.19(2)
_cell_angle_gamma                83.55(2)
_cell_formula_units_Z            2
_cell_length_a                   13.576(4)
_cell_length_b                   17.947(3)
_cell_length_c                   12.262(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.82
_cell_measurement_theta_min      12.28
_cell_volume                     2631.0(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9508
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        4.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(Molecular Structure Corporation, 1985, 1992)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.220
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.220
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_obs          0.0545
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0431P)^2^ + 0.3079P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1653
_refine_ls_wR_factor_obs         0.1445
_reflns_number_observed          5467
_reflns_number_total             9300
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1185.cif
_cod_data_source_block           fg1185
_cod_original_cell_volume        2630.9(11)
_cod_database_code               2006052