1,2-Bis(ferrocenylcarbonylthioureido)ethane chloroform disolvate
Duan, Xine; Zhang, Zhao; Huo, Fangjun; Acta Crystallographica Section E 61 (2005) m1004–m1005; doi:10.1107/S1600536805012705

data_2205726
_publ_section_title
;
 1,2-Bis(ferrocenylcarbonylthioureido)ethane chloroform disolvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1004
_journal_page_last               m1005
_journal_paper_doi               10.1107/S1600536805012705
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C16 H16 N4 O2 S2)], 2C H Cl3'
_chemical_formula_moiety         'C26 H26 Fe2 N4 O2 S2, 2C H Cl3'
_chemical_formula_sum            'C28 H28 Cl6 Fe2 N4 O2 S2'
_chemical_formula_weight         841.06
_chemical_name_common            'Bis(ferrocenoyl thioureylene)ethane'
_chemical_name_systematic
;
1,2-Bis(ferrocenylcarbonylthioureido)ethane chloroform trisolvate
;
_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                96.481(5)
_cell_angle_beta                 111.579(5)
_cell_angle_gamma                116.199(5)
_cell_formula_units_Z            1
_cell_length_a                   9.705(4)
_cell_length_b                   10.205(4)
_cell_length_c                   10.866(4)
_cell_measurement_reflns_used    3333513
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.36
_cell_volume                     847.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2927
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        2.87
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0632P)^2^+1.4465P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                2619
_reflns_number_total             2921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6186.cif
_cod_data_source_block           I
_cod_original_cell_volume        847.6(6)
_cod_database_code               2205726
_cod_database_fobs_code          2205726