Crystal structure of aquachloridobis(2-ethoxy-6-formylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^6^)iron(III) acetonitrile hemisolvate
Jiang, Xi-Fu; Zhao, Ru-Xia; Zhang, Shu-Hua; Acta Crystallographica Section E 70 (2014) 269–271; doi:10.1107/S1600536814021205

data_2240042
_publ_section_title
;
 Crystal structure of
 aquachloridobis(2-ethoxy-6-formylphenolato-\k^2^<i>O</i>^1^,<i>O</i>^6^)iron(III)
 acetonitrile hemisolvate
;
_journal_coeditor_code           LH5728
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              269
_journal_page_last               271
_journal_paper_doi               10.1107/S1600536814021205
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C9 H9 O3)2 Cl (H2 O)] , 0.5C2 H3 N '
_chemical_formula_moiety         'C18 H20 Cl Fe O7 , 0.5(C2 H3 N)'
_chemical_formula_sum            'C19 H21.5 Cl Fe N0.5 O7'
_chemical_formula_weight         460.17
_chemical_name_systematic
'Aquachloridobis(2-ethoxy-6-formylphenolato-\k^2^<i>O</i>^1^,<i>O</i>^6^)iron(III) acetonitrile hemisolvate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                90.00
_cell_angle_beta                 105.981(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8565(4)
_cell_length_b                   18.0786(5)
_cell_length_c                   20.5785(6)
_cell_measurement_reflns_used    8118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.489
_cell_measurement_theta_min      3.586
_cell_volume                     4240.5(2)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17797
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0404P)^2^+2.8341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                6145
_reflns_number_total             7544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5728sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2240042.cif.'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2240042
_cod_database_fobs_code          2240042