Bis[μ-(<i>S</i>)-1-(1-ferrocenylethylidene)-4-methylthiosemicarbazide-κ^2^<i>C</i>^2^,<i>N,S</i>:<i>S</i>]bis(dicarbonylruthenium) dichloromethane solvate
Jing-Mu Yang; Wen-Bin Ma; Bao-Hua Chen; Guo-Sheng Huang; Yong-Xiang Ma; Acta Crystallographica Section E 60 (2004) m852–m853; doi:10.1107/S1600536804012164

data_2203779
_publ_section_title
;Bis[\m-(<i>S</i>)-1-(1-ferrocenylethylidene)-4-methylthiosemicarbazide-\k^2^<i>C</i>^2^,<i>N,S</i>:<i>S</i>]bis(dicarbonylruthenium)
 dichloromethane solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m852
_journal_page_last               m853
_journal_paper_doi               10.1107/S1600536804012164
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ru2 Fe2 (C5 H5)2 (C9 H11 N2 S)2 (C O)4], C H2 Cl2'
_chemical_formula_moiety         'C32 H32 Fe2 N6 O4 Ru2 S2, C H2 Cl2'
_chemical_formula_sum            'C33 H34 Cl2 Fe2 N6 O4 Ru2 S2'
_chemical_formula_weight         1027.54
_chemical_name_systematic
;
Bis[\m-(S)-1-(1-ferrocenylethylidene)-4-methylthiosemicarbazide-
\k^2^C^2^,N,S:S]bis[dicarbonylruthenium] dichlormethane solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.569(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8664(12)
_cell_length_b                   10.7140(16)
_cell_length_c                   22.582(3)
_cell_measurement_reflns_used    1101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.713
_cell_measurement_theta_min      5.266
_cell_volume                     1876.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.167
_diffrn_reflns_av_sigmaI/netI    0.193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10883
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0308P)^2^] where P=  (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                2226
_reflns_number_total             4307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6209.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2203779
_cod_database_fobs_code          2203779