Trinuclear π-conjugated chromophores formed by a neutral ferrocenyl group and a cationic mixed ruthenium sandwich linked through an unsymmetrical Schiff-base complex spacer
Fuentealba, Mauricio; Hamon, Jean-René; Carrillo, David; Manzur, Carolina; New Journal of Chemistry 31 (2007) 1815–; doi:10.1039/b707934f

data_7052212
_publ_section_title
;
 Trinuclear \p-conjugated chromophores formed by a neutral ferrocenyl
 group and a cationic mixed ruthenium sandwich linked through an
 unsymmetrical Schiff-base complex spacer
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1815
_journal_paper_doi               10.1039/b707934f
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C36.5 H41 F6 Fe N2 Ni O2 P Ru'
_chemical_formula_weight         900.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 99.925(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.118(4)
_cell_length_b                   11.668(3)
_cell_length_c                   18.793(5)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      1.77
_cell_volume                     3697.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1736
_diffrn_reflns_av_sigmaI/netI    0.2936
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29157
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.064
_platon_squeeze_details
;
;
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.2755
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0973P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                2017
_reflns_number_total             8104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707934f.txt
_cod_data_source_block           l11niruab1
_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 
;
_cod_original_cell_volume        3697.5(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C36.50 H41 F6 Fe N2 Ni O2 P Ru'
_cod_database_code               7052212