From Ion Pairs to Ion Triples through a Hydrogen Bonding-Driven Aggregative Process
Zuccaccia, Daniele; Foresti, Elisabetta; Pettirossi, Stefania; Sabatino, Piera; Zuccaccia, Cristiano; Macchioni, Alceo; Organometallics 26 (2007) 6099–; doi:10.1021/om700775u

data_4073978
_publ_section_title
;
 From Ion Pairs to Ion Triples through a Hydrogen Bonding-Driven
 Aggregative Process
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6099
_journal_paper_doi               10.1021/om700775u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C47.25 H47.5 B Cl0.5 N2 O3 Ru'
_chemical_formula_weight         820.98
_space_group_IT_number           2
_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
_cell_angle_alpha                75.787(5)
_cell_angle_beta                 77.618(5)
_cell_angle_gamma                80.571(5)
_cell_formula_units_Z            4
_cell_length_a                   10.240(5)
_cell_length_b                   18.724(5)
_cell_length_c                   22.536(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4063(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29957
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.462
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1706
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     903
_refine_ls_number_reflns         11304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                9132
_reflns_number_total             11304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700775u-file003.cif
_cod_data_source_block           rutal
_cod_depositor_comments
;

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_weight         1641.96
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C94.50 H95 B2 Cl N4 O6 Ru2'
_cod_database_code               4073978