Bis(2-formylphenolato-κ^2^<i>O</i>,<i>O</i>')iron(II)
Yang, Yu-Min; Lu, Peng-Cheng; Zhu, Tao-Tao; Liu, Chang-Hong; Acta Crystallographica Section E 63 (2007) m1613–; doi:10.1107/S1600536807021721

data_2213714
_publ_section_title
;
 Bis(2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')iron(II)
;
_journal_coeditor_code           BX2082
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1613
_journal_paper_doi               10.1107/S1600536807021721
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C7 H5 O2)2]'
_chemical_formula_moiety         'C14 H10 Fe O4'
_chemical_formula_sum            'C14 H10 Fe O4'
_chemical_formula_weight         298.07
_chemical_name_systematic
;
Bis(2-formylphenolato-\k^2^O,O')iron(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.642(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.801(5)
_cell_length_b                   6.236(3)
_cell_length_c                   11.408(6)
_cell_measurement_reflns_used    658
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      3.61
_cell_volume                     602.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3023
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.61
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.8537
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                841
_reflns_number_total             1068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bx2082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213714
_cod_database_fobs_code          2213714