Crystal structure of dichlorido{2-[(2-hydroxyethyl)(pyridin-2-ylmethyl)amino]ethanolato-κ^4^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'}iron(III) dihydrate from synchrotron data
Shin, Jong Won; Kim, Dae-Woong; Moon, Dohyun; Acta Crystallographica Section E 70 (2014) 334–336; doi:10.1107/S1600536814022089

data_2240068
_publ_section_title
;
 Crystal structure of
 dichlorido{2-[(2-hydroxyethyl)(pyridin-2-ylmethyl)amino]ethanolato-\k^4^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'}iron(III)
 dihydrate from synchrotron data
;
_journal_coeditor_code           WM5071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              334
_journal_page_last               336
_journal_paper_doi               10.1107/S1600536814022089
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C10 H15 N2 O2) Cl2], 2H2 O'
_chemical_formula_moiety         'C10 H15 Cl2 Fe N2 O2, 2(H2 O)'
_chemical_formula_sum            'C10 H19 Cl2 Fe N2 O4'
_chemical_formula_weight         358.02
_chemical_name_systematic
'Dichlorido{2-[(2-hydroxyethyl)(pyridin-2-ylmethyl)amino]ethanolato-\k^4^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'}iron(III) dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2690(15)
_cell_length_b                   14.497(3)
_cell_length_c                   14.094(3)
_cell_measurement_reflns_used    47717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      0.36
_cell_volume                     1477.4(5)
_computing_cell_refinement
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL ADSC Quantum-210 ADX</i> (Arvai & Nielsen, 1983)
;
_computing_data_reduction
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013/1 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62998
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14975
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.491
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>HKL3000sm SCALEPACK</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.509
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0354P)^2^+1.6679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3866
_reflns_number_total             4056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5071sup1.cf
_cod_data_source_block           I
_cod_database_code               2240068
_cod_database_fobs_code          2240068
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              62686
_shelx_res_checksum              95773