Synthesis and characterisation of ruthenium(II) complexes containing ferrocenyl-derived ligands
Carla D. Nunes; Teresa M. Santos; Helena M. Carapuça; Alan Hazell; Martyn Pillinger; João Madureira; Wen-Mei Xue; Fritz E. Kühn; Isabel S. Gonçalves; New J. Chem. 26 (2002) 1384–1388; doi:10.1039/b204002f

data_7050910
_publ_section_title
;
 Synthesis and characterisation of ruthenium(II) complexes containing
 ferrocenyl-derived ligands
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              1384
_journal_page_last               1388
_journal_paper_doi               10.1039/b204002f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C25.78 H37.134 Cl2 Fe N O1.288 Ru S4'
_chemical_formula_weight         737.82
_chemical_name_systematic        ?
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 100.341(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.192(1)
_cell_length_b                   7.6662(6)
_cell_length_c                   28.549(2)
_cell_measurement_reflns_used    6920
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.4
_cell_volume                     2840.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;                                   
ORTEP-III (Burnett & Johnson,  1996), KRYSTAL                     
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                   
SIR97 (Altomare et al., 1997 ), KRYSTAL                            
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;                                   
\w rotation scans with narrow       
frames                              
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29728
_diffrn_reflns_reduction_process 29728
_diffrn_reflns_theta_full        29.8
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP  1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1508.5
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.0(2)
_refine_diff_density_min         -2.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    249
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.00045
_refine_ls_shift/su_mean         0.00002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w= 1/{[\s~cs~(F^2^)+B +(1+A)F^2^]^1/2^- |F|}^2^
A = 0.03, B = 1.00
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                5888
_reflns_number_total             8117
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b204002f.txt
_cod_data_source_block           isabel1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 41 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2840.4(4)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C25.780 H37.134 Cl2 Fe N O1.288 Ru S4 '
_cod_database_code               7050910