2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole
Liu, Wei-Yong; Xie, Yong-Sheng; Wang, Bai-Shan; Zhao, Bao-Xiang; Acta Crystallographica Section E 66 (2010) m1275–; doi:10.1107/S160053681003638X

data_2227956
_publ_section_title
;
 2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole
;
_journal_coeditor_code           RZ2480
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1275
_journal_paper_doi               10.1107/S160053681003638X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C24 H18 N3 O2 S)]'
_chemical_formula_moiety         'C29 H23 Fe N3 O2 S'
_chemical_formula_sum            'C29 H23 Fe N3 O2 S'
_chemical_formula_weight         533.41
_chemical_name_systematic
;
2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>-
pyrazol-1-yl]-4-phenyl-1,3-thiazole
;
_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                107.776(8)
_cell_angle_beta                 100.416(8)
_cell_angle_gamma                112.767(7)
_cell_formula_units_Z            2
_cell_length_a                   10.228(5)
_cell_length_b                   11.018(5)
_cell_length_c                   12.604(6)
_cell_measurement_reflns_used    1390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      1.80
_cell_volume                     1172.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6579
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                3140
_reflns_number_total             4716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2480.cif
_cod_data_source_block           I
_cod_database_code               2227956
_cod_database_fobs_code          2227956