Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) dichloride methanol hexasolvate
Aparici Plaza, Luis; Baranowska, Katarzyna; Becker, Barbara; Acta Crystallographica Section E 63 (2007) m1537–m1539; doi:10.1107/S1600536807019873

data_2213124
_publ_section_title
;
 Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(II) dichloride
 methanol hexasolvate
;
_journal_coeditor_code           BH2092
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1537
_journal_page_last               m1539
_journal_paper_doi               10.1107/S1600536807019873
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C12 H8 N2)3] Cl2 , 6C H4 O'
_chemical_formula_moiety         'C36 H24 Fe N6 2+ , 2Cl - , 6C H4 O'
_chemical_formula_sum            'C42 H48 Cl2 Fe N6 O6'
_chemical_formula_weight         859.61
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^N,N')iron(II) dichloride methanol hexasolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5808(9)
_cell_length_b                   23.6715(14)
_cell_length_c                   18.4205(11)
_cell_measurement_reflns_used    19317
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4666
_cell_measurement_theta_min      2.0388
_cell_volume                     8102.0(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Oxford Diffraction KM-4-CCD area-detector'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46880
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.093P)^2^+11.3547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                5069
_reflns_number_total             7162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2092.cif
_cod_data_source_block           I
_cod_database_code               2213124
_cod_database_fobs_code          2213124