<i>trans</i>-Bis{2-[3-(cyclohexylamino)propyliminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}bis(thiocyanato-κ<i>N</i>)iron(II)
Chen, Kun; Zhang, Ying-Lao; Feng, Ming-Qian; Liu, Chang-Hong; Acta Crystallographica Section E 63 (2007) m2033–m2033; doi:10.1107/S1600536807031066

data_2214816
_publ_section_title
<i>trans</i>-Bis{2-[3-(cyclohexylamino)propyliminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}bis(thiocyanato-\k<i>N</i>)iron(II)
_journal_coeditor_code           OM2128
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2033
_journal_page_last               m2033
_journal_paper_doi               10.1107/S1600536807031066
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (N C S)2 (C32 H46 N4 O2)2]'
_chemical_formula_sum            'C34 H48 Fe N6 O2 S2'
_chemical_formula_weight         692.75
_chemical_name_systematic
;
trans-Bis{2-[3-(cyclohexylamino)propyliminomethyl]phenolato-
\k^2^N,O}bis(thiocyanato-\kN)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                 96.899(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.912(7)
_cell_length_b                   7.797(5)
_cell_length_c                   20.778(13)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      3.36
_cell_volume                     1755.0(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7131
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_correction_T_min  0.8434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0924P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                1337
_reflns_number_total             2975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2128.cif
_cod_data_source_block           I
_cod_original_cell_volume        1755.1(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214816
_cod_database_fobs_code          2214816