Syntheses, characterization and electrochemical and spectroscopic properties of ruthenium-iron complexes of 2,3,5,6-tetrakis(2-pyridyl)pyrazine and ferrocene-acetylide ligands.
Wen, Hui-Min; Wang, Jin-Yun; Zhang, Li-Yi; Shi, Lin-Xi; Chen, Zhong-Ning; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10620–10629; doi:10.1039/c6dt01654e

data_7040174
_publ_section_title
;
 Syntheses, characterization and electrochemical and spectroscopic
 properties of ruthenium-iron complexes of
 2,3,5,6-tetrakis(2-pyridyl)pyrazine and ferrocene-acetylide ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10620
_journal_page_last               10629
_journal_paper_doi               10.1039/c6dt01654e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C72.25 H56.5 Cl0.5 F6 Fe N6 O0.5 P3 Ru'
_chemical_formula_weight         1398.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.875(4)
_cell_angle_beta                 106.095(2)
_cell_angle_gamma                91.090(2)
_cell_formula_units_Z            4
_cell_length_a                   13.590(3)
_cell_length_b                   21.182(5)
_cell_length_c                   23.936(6)
_cell_measurement_reflns_used    14645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0102
_cell_volume                     6506(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44617
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2163
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2854
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         2.177
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1667
_refine_ls_number_reflns         21997
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2250
_reflns_number_gt                17197
_reflns_number_total             21997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01654e2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C72.25 H56.50 Cl0.50 F6 Fe N6 O0.50 P3 Ru'
_cod_database_code               7040174