1,1'-Diacetylferrocene bis(thiosemicarbazone) monohydrate
Wen Xiao; Zhong-Lin Lu; Rui-Ying Li; Cheng-Xong Su; Bei-Sheng Kang; S. Shanmuga Sundara Raj; Hoong-Kun Fun; Acta Crystallographica Section C 55 (1999) 1762–1764; doi:10.1107/S0108270199008811

data_2009135
_publ_section_title
;
 1,1'-Diacetylferrocene bis(thiosemicarbazone) monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1762
_journal_page_last               1764
_journal_paper_doi               10.1107/S0108270199008811
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe (C8 H10 N3 S)2] , H2 O'
_chemical_formula_sum            'C16 H22 Fe N6 O S2'
_chemical_formula_weight         434.37
_chemical_name_systematic
;
1,1'-Diacetylferrocene bis(thiosemicarbazone) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.0676(2)
_cell_length_b                   8.80130(10)
_cell_length_c                   18.44700(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      2.73
_cell_volume                     3819.10(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       '\w scan'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16834
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.038
_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^)+(0.0290P)^2^+3.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                5528
_reflns_number_total             7072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ha1259.cif
_cod_data_source_block           I
_cod_original_cell_volume        3819.09(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009135