Dichlorido{1-[(2-hydroxyethyl)iminomethyl]-2-naphtholato}pyridineiron(III) pyridine monosolvate
Liu, Shizheng; Yang, Jie; Lv, Lei; Li, Dacheng; Acta Crystallographica Section E 66 (2010) m1585–; doi:10.1107/S1600536810046623

data_2228543
_publ_section_title
;
 Dichlorido{1-[(2-hydroxyethyl)iminomethyl]-2-naphtholato}pyridineiron(III)
 pyridine monosolvate
;
_journal_coeditor_code           RZ2519
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1585
_journal_paper_doi               10.1107/S1600536810046623
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C13 H12 N O2) Cl2 (C5 H5 N)], C5 H5 N'
_chemical_formula_moiety         'C18 H17 Cl2 Fe N2 O2, C5 H5 N'
_chemical_formula_sum            'C23 H22 Cl2 Fe N3 O2'
_chemical_formula_weight         499.19
_chemical_name_systematic
;
Dichlorido{1-[(2-hydroxyethyl)iminomethyl]-2-naphtholato}pyridineiron(III)
pyridine monosolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8590(6)
_cell_length_b                   10.0153(11)
_cell_length_c                   14.4884(16)
_cell_measurement_reflns_used    3504
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.011
_cell_measurement_theta_min      2.472
_cell_volume                     1140.4(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.7270
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details 'Flack (1983), 1265 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0476P)^2^+0.5289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3143
_reflns_number_total             3395
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2519.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228543
_cod_database_fobs_code          2228543