Crystals Containing Conformers: A Rare Case in Which a Solid Closely Reflects a Solution Equilibrium Mixture
Enzo Alessio; Ennio Zangrando; Romeo Roppa; Luigi G. Marzilli; Inorganic Chemistry 37 (1998) 2458–2463; doi:10.1021/ic980066j

data_4322795
_publ_section_title
;
 Crystals Containing Conformers: A Rare Case in Which a Solid Closely
 Reflects a Solution Equilibrium Mixture
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2458
_journal_page_last               2463
_journal_paper_doi               10.1021/ic980066j
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         '2(C2 H6 O S) (C10 H12 N2) (C5 H8 N2) Cl2 Ru'
_chemical_formula_sum            'C19 H32 Cl2 N4 O2 Ru S2'
_chemical_formula_weight         584.60
_chemical_name_systematic
;

cis,cis,cis-[dichloro-bis(dimethylsulfoxide)-(1,5,6-trimethylbenzimidazole)
(1,2-dimethylimidazole)-ruthenium(II)]
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           'PARST (Nardelli)'
_cell_angle_alpha                74.32(4)
_cell_angle_beta                 83.27(4)
_cell_angle_gamma                88.89(3)
_cell_formula_units_Z            2
_cell_length_a                   8.863(4)
_cell_length_b                   11.907(6)
_cell_length_c                   12.406(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     1251.7(11)
_computing_cell_refinement       'CELDIM (Enraf-Nonius)'
_computing_data_reduction        'Molen (Enraf-Nonius)'
_computing_structure_refinement  'Molen (Enraf-Nonius)'
_computing_structure_solution    'Molen (Enraf-Nonius)'
_diffrn_ambient_temperature      293(2)
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6305
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.16
_diffrn_standards_interval_time  4000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.01
_exptl_absorpt_correction_T_max  99.9
_exptl_absorpt_correction_T_min  81.2
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          4770
_reflns_number_total             5755
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic980066j_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1252(1)
_cod_original_formula_sum        'C19 H32 Ru Cl2 S2 O2 N4'
_cod_database_code               4322795