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_4073977
_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            'C22 H25 B Cl2 F4 N2 O2 Ru'
_chemical_formula_weight         608.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.98
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.782
_cell_length_b                   18.160
_cell_length_c                   9.047
_cell_measurement_temperature    293(2)
_cell_volume                     2516.080
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7969
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_correction_T_min  0.7767
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.463
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                6187
_reflns_number_total             7532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700775u-file002.cif
_cod_data_source_block           rualc
_cod_original_cell_volume        2516.0
_cod_database_code               4073977