μ-Oxo-bis{chloro[<i>N</i>-(2-methoxyethyl)-<i>N</i>,<i>N</i>-bis(pyridin-2-ylmethyl)amine-κ^4^-<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>]iron(III)} bis(trifluoromethanesulfonate) acetonitrile disolvate
Kooijman, Huub; Son, Martin van; Tanase, Stefania; Bouwman, Elisabeth; Reedijk, Jan; Spek, Anthony L.; Acta Crystallographica Section E 61 (2005) m1042–m1044; doi:10.1107/S1600536805013553

data_2205944
_publ_section_title
;\m-Oxo-bis{chloro[<i>N</i>-(2-methoxyethyl)-<i>N</i>,<i>N</i>-bis(pyridin-2-ylmethyl)amine-\k^4^-<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>]iron(III)}
 bis(trifluoromethanesulfonate) acetonitrile disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1042
_journal_page_last               m1044
_journal_paper_doi               10.1107/S1600536805013553
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe2 (C15 H19 Cl N3 O)2 O] (C F3 O3 S)2, 2C2 H3 N'
_chemical_formula_moiety
'C30 H38 Cl2 Fe2 N6 O3 +, 2C F3 O3 S -, 2C2 H3 N'
_chemical_formula_sum            'C36 H44 Cl2 F6 Fe2 N8 O9 S2'
_chemical_formula_weight         1093.53
_chemical_name_systematic
;
\m-Oxo-bis{chloro[N-(2-methoxyethyl)-N,N-bis(pyridin-2-ylmethyl)amine-
\k^4^-N,N',N'',O]iron(III)} bis(trifluoromethanesulfonate) acetonitrile
disolvate
;
_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                77.137(14)
_cell_angle_beta                 79.072(14)
_cell_angle_gamma                79.279(14)
_cell_formula_units_Z            1
_cell_length_a                   8.6773(10)
_cell_length_b                   11.585(2)
_cell_length_c                   12.068(2)
_cell_measurement_reflns_used    244
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1148.1(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36193
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0791P)^2^+1.96P] where P = (F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                3784
_reflns_number_total             5000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6191.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2205944
_cod_database_fobs_code          2205944