Bis{<i>N</i>-[(<i>Z</i>)-4-(3-methyl-5-oxo-1-phenyl-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]naphthylamido-κ^2^<i>N</i>,<i>O</i>}iron(II)
Ma, Rong-Ming; Sun, Shao-Fa; Bao, Feng; Acta Crystallographica Section E 62 (2006) m3170–m3171; doi:10.1107/S1600536806044667

data_2211413
_publ_section_title
Bis{<i>N</i>-[(<i>Z</i>)-4-(3-methyl-5-oxo-1-phenyl-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]naphthylamido-\k^2^<i>N</i>,<i>O</i>}iron(II)
_journal_coeditor_code           HB2174
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3170
_journal_page_last               m3171
_journal_paper_doi               10.1107/S1600536806044667
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C27 H20 N3 O1)2]'
_chemical_formula_moiety         'C54 H40 Fe N6 O2'
_chemical_formula_sum            'C54 H40 Fe N6 O2'
_chemical_formula_weight         860.77
_chemical_name_systematic
;
Bis{N-[(Z)-4-(3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-
ylidene)(phenyl)methyl]naphthylamido-\k^2^N,O}iron(II)
;
_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                 96.627(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1106(9)
_cell_length_b                   19.6822(13)
_cell_length_c                   16.8314(11)
_cell_measurement_reflns_used    2528
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      19.04
_cell_measurement_theta_min      2.33
_cell_volume                     4314.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.1231
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31464
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4102
_reflns_number_total             9368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2174.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211413
_cod_database_fobs_code          2211413