An Azomethylene Carbonyliron Complex from 4,4'-Dimethylbenzaldazine, μ~2~,η^2^,σ^3^-(4-Methylbenz-1-al)hydrazone-<i>N</i>^1^-(5-methylbenzylidene)hexacarbonyldiiron
Zachara, Janusz; Zimniak, Andrzej; Acta Crystallographica Section C 54 (1998) 353–355; doi:10.1107/S0108270197015990

data_2007110
_publ_section_title
;An Azomethylene Carbonyliron Complex from 4,4'-Dimethylbenzaldazine,
 \m~2~,\h^2^,\s^3^-(4-Methylbenz-1-al)hydrazone-<i>N</i>^1^-(5-methylbenzylidene)hexacarbonyldiiron
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              353
_journal_page_last               355
_journal_paper_doi               10.1107/S0108270197015990
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Fe2 (C O)6 (C16 H16 N2)]'
_chemical_formula_moiety         'C22 H16 Fe2 N2 O6'
_chemical_formula_structural     'Fe2 (C16 H16 N2) (CO)6'
_chemical_formula_sum            'C22 H16 Fe2 N2 O6'
_chemical_formula_weight         516.07
_chemical_melting_point          384
_chemical_name_systematic
;hexacarbonyl-1\k^3^C,2\k^3^C-\m~2~-(4-methylbenz-1-al)hydrazone-1:2\k^2^N^1^-
-N^1^-[5-methyl-2(2,3-\h)-benzylidene-1\kC^3^]-di-iron
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.839(3)
_cell_length_b                   13.858(3)
_cell_length_c                   37.155(12)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.15
_cell_measurement_theta_min      7.77
_cell_volume                     4547(2)
_computing_cell_refinement       'P3/P4-PC Software'
_computing_data_collection       'P3/P4-PC Software (Siemens, 1991a)'
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  ' PARST96 (Nardelli, 1995), SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       'profile data from \w--2\q 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            6998
_diffrn_reflns_theta_max         23.55
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 70
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.71292
_exptl_absorpt_correction_T_min  0.56478
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SHELX76 (Sheldrick, 1976)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.00037(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.144
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.6895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0899
_refine_ls_wR_factor_obs         .0741
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                4891
_reflns_number_total             6511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mu1358.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007110