Bis{2-[(2-benzoylhydrazin-1-ylidene)methyl]-6-methoxyphenolato}iron(III) chloride monohydrate
Zou, Li-Fei; Ma, Yu-Qin; Yu, Gui-Miao; Gan, Feng-Jiao; Li, Yun-Hui; Acta Crystallographica Section E 66 (2010) m828–; doi:10.1107/S1600536810023226

data_2226523
_publ_section_title
;
 Bis{2-[(2-benzoylhydrazin-1-ylidene)methyl]-6-methoxyphenolato}iron(III)
 chloride monohydrate
;
_journal_coeditor_code           HY2322
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m828
_journal_paper_doi               10.1107/S1600536810023226
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C15 H13 N2 O3)2] Cl, H2 O'
_chemical_formula_moiety         'C30 H26 Fe N4 O6 +, Cl -, H2 O'
_chemical_formula_sum            'C30 H28 Cl Fe N4 O7'
_chemical_formula_weight         647.86
_chemical_name_systematic
;
Bis{2-[(2-benzoylhydrazin-1-ylidene)methyl]-6-methoxyphenolato}iron(III)
chloride monohydrate
;
_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                90.00
_cell_angle_beta                 94.5420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7778(10)
_cell_length_b                   22.7113(18)
_cell_length_c                   10.0604(7)
_cell_measurement_reflns_used    4767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      51.673
_cell_measurement_theta_min      4.805
_cell_volume                     2910.4(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
SHELXL97 and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14540
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.8568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+0.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                3508
_reflns_number_total             5098
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2322.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226523
_cod_database_fobs_code          2226523