{2-[2,2-Bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl-κ<i>N</i>)propyl]pyridine}dichloridoiron(II)
Roviello, Giuseppina; Tuzi, Angela; Capacchione, Carmine; Milione, Stefano; Ferone, Claudio; Acta Crystallographica Section E 69 (2013) m433–m434; doi:10.1107/S1600536813018047

data_2238347
_publ_section_title
;
 {2-[2,2-Bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl-\k<i>N</i>)propyl]pyridine}dichloridoiron(II)
;
_journal_coeditor_code           GG2121
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m433
_journal_page_last               m434
_journal_paper_doi               10.1107/S1600536813018047
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe Cl2 (C18 H25 N3 O2)]'
_chemical_formula_moiety         'C18 H25 Cl2 Fe N3 O2'
_chemical_formula_sum            'C18 H25 Cl2 Fe N3 O2'
_chemical_formula_weight         442.16
_chemical_name_systematic
;
{2-[2,2-Bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl-\
\k<i>N</i>)propyl]pyridine}dichloridoiron(II)
;
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 105.270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.102(2)
_cell_length_b                   13.925(3)
_cell_length_c                   14.764(2)
_cell_measurement_reflns_used    186
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.817
_cell_measurement_theta_min      3.275
_cell_volume                     2003.5(7)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1999)'
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16483
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.8195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+1.0658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3033
_reflns_number_total             4578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2121.cif
_cod_data_source_block           I
_cod_original_cell_volume        2003.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238347
_cod_database_fobs_code          2238347