Polypyridyl ruthenium(II) complexes with tetrazolate-based chelating ligands. Synthesis, reactivity, and electrochemical and photophysical properties.
Stagni, Stefano; Orselli, Enrico; Palazzi, Antonio; De Cola, Luisa; Zacchini, Stefano; Femoni, Cristina; Marcaccio, Massimo; Paolucci, Francesco; Zanarini, Simone; Inorganic chemistry 46 (2007) 9126–9138; doi:10.1021/ic7011556

data_4339001
_publ_section_title
;
 Polypyridyl ruthenium(II) complexes with tetrazolate-based chelating
 ligands. Synthesis, reactivity, and electrochemical and photophysical
 properties.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9126
_journal_page_last               9138
_journal_paper_doi               10.1021/ic7011556
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C27 H25 F8 N10 O P Ru'
_chemical_formula_weight         751.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.426(6)
_cell_length_b                   13.159(3)
_cell_length_c                   16.647(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6014(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26064
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5314
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0513
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                4071
_reflns_number_total             5314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7011556-file003.cif
_cod_data_source_block           z48c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 

2021-04-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H33.33 F8 N13.33 O1.33 P1.33 Ru1.33'
_cod_original_formula_weight         1002.15
_cod_original_formula_units_Z            6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339001