Bis(ferrocenecarbaldehyde) (1,2-diphenylethane-1,2-diylidene)dihydrazone
Zhou, Jing; Yan, Lin; Bi, Dong-Qin; Li, Ming-Xue; Acta Crystallographica Section E 62 (2006) m3275–m3276; doi:10.1107/S1600536806045958

data_2211599
_publ_section_title
;
 Bis(ferrocenecarbaldehyde)
 (1,2-diphenylethane-1,2-diylidene)dihydrazone
;
_journal_coeditor_code           SG2080
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3275
_journal_page_last               m3276
_journal_paper_doi               10.1107/S1600536806045958
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C26 H20 N4)]'
_chemical_formula_moiety         'C36 H30 Fe2 N4'
_chemical_formula_sum            'C36 H30 Fe2 N4'
_chemical_formula_weight         630.34
_chemical_name_systematic
;
Bis(ferrocenecarbaldehyde) (1,2-diphenylethane-1,2-diylidene)dihydrazone
;
_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                 96.284(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.066(3)
_cell_length_b                   11.187(3)
_cell_length_c                   22.402(6)
_cell_measurement_reflns_used    380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.04
_cell_volume                     3005.7(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-PLus
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(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       \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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14449
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0524P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                3782
_reflns_number_total             5285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2080.cif
_cod_data_source_block           I
_cod_original_cell_volume        3005.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211599
_cod_database_fobs_code          2211599