μ-Oxo-bis[<i>trans</i>-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)] dihydrate
Zibaseresht, Ramin; Robinson, Ward T.; Hartshorn, Richard M.; Acta Crystallographica Section E 62 (2006) m1150–m1153; doi:10.1107/S1600536806014437

data_2208809
_publ_section_title
;\m-Oxo-bis[<i>trans</i>-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)]
 dihydrate
;
_journal_coeditor_code           BT2055
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1150
_journal_page_last               m1153
_journal_paper_doi               10.1107/S1600536806014437
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe2 Cl4 O (C18 H12 N6)2] , 2H2 O'
_chemical_formula_moiety         'C36 H24 Cl4 Fe2 N12 O , 2H2 O'
_chemical_formula_sum            'C36 H26 Cl4 Fe2 N12 O3'
_chemical_formula_weight         928.19
_chemical_name_systematic
;
\m-Oxo-bis[trans-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)]
dihydrate
;
_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                90.00
_cell_angle_beta                 93.135(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8726(11)
_cell_length_b                   15.8656(16)
_cell_length_c                   22.747(2)
_cell_measurement_reflns_used    10768
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      26.285
_cell_measurement_theta_min      2.273
_cell_volume                     3918.0(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      84(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34106
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.6986484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0653P)^2^+4.758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                6159
_reflns_number_total             7995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208809
_cod_database_fobs_code          2208809