Benzyl 5-ferrocenyl-3-(4-methylphenyl)-2-pyrazoline-1-dithiocarboxylate
Liu, Xiao-Lan; Tong, Ben-Wan; Zhao, Yue; Ye, Jun; Liu, Yong-Hong; Acta Crystallographica Section E 64 (2008) m209–m209; doi:10.1107/S1600536807066536

data_2217252
_publ_section_title
;
 Benzyl
 5-ferrocenyl-3-(4-methylphenyl)-2-pyrazoline-1-dithiocarboxylate
;
_journal_coeditor_code           PV2048
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m209
_journal_page_last               m209
_journal_paper_doi               10.1107/S1600536807066536
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C5 H5) (C23 H21 N2 S2)]'
_chemical_formula_moiety         'C28 H26 Fe N2 S2'
_chemical_formula_sum            'C28 H26 Fe N2 S2'
_chemical_formula_weight         510.50
_chemical_melting_point          345(2)
_chemical_name_systematic
;
Benzyl 5-ferrocenyl-3-(4-methylphenyl)-2-pyrazoline-1-dithiocarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.370(10)
_cell_angle_beta                 101.55(2)
_cell_angle_gamma                96.120(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1780(10)
_cell_length_b                   10.468(2)
_cell_length_c                   13.216(2)
_cell_measurement_reflns_used    7052
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     1214.6(3)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10742
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8051
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.4985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                5035
_reflns_number_total             5528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '- P 1'
_cod_database_code               2217252
_cod_database_fobs_code          2217252