A supramolecular analog of cyclohexane sustained by aromatic C‒H···π interactions between ferrocene moieties: molecular packing of ferrocene-containing thiosemicarbazato metal complexes
Fang Chen-jie; Duan Chun-ying; He Cheng; Han Gang; Meng Qing-jin; New J. Chem. 24 (2000) 697–701; doi:10.1039/b002590i

data_7051313
_publ_section_title
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 A supramolecular analog of cyclohexane sustained by aromatic
 C--H&#x00B7;&#x00B7;&#x00B7;\p interactions between ferrocene
 moieties: molecular packing of ferrocene-containing thiosemicarbazato
 metal complexes
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              697
_journal_page_last               701
_journal_paper_doi               10.1039/b002590i
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C28 H34.33 Fe2 N6 Ni O1.17 S2'
_chemical_formula_weight         708.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.293(4)
_cell_length_b                   29.293(4)
_cell_length_c                   18.476(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      7.68
_cell_volume                     13730(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w 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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5287
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        17.28
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.5493
_exptl_absorpt_correction_T_min  0.5102
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark-red                 '
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block                 '
_exptl_crystal_F_000             6582
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0953P)^2^+105.3806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1994
_reflns_number_observed          3073
_reflns_number_total             4961
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002590i.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        13730.5(36)
_cod_original_sg_symbol_H-M      'R-3   '
_cod_database_code               7051313