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_4322796
_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) (C7 H9 N) (C5 H8 N2) Cl2 Ru'
_chemical_formula_sum            'C16 H29 Cl2 N3 O2 Ru S2'
_chemical_formula_weight         531.51
_chemical_name_systematic
;

cis,cis,cis-[dichloro-bis(dimethylsulfoxide)-(lutidine)
(1,2-dimethylimidazole)-ruthenium(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.587(2)
_cell_length_b                   12.329(3)
_cell_length_c                   28.382(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     4404.5(15)
_computing_cell_refinement       'CELDIM (Enraf-Nonius)'
_computing_data_reduction        'Molen (Enraf-Nonius)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            5905
_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    1.159
_exptl_absorpt_correction_T_max  99.7
_exptl_absorpt_correction_T_min  95.3
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.285
_refine_ls_goodness_of_fit_obs   1.273
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5300
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.293
_refine_ls_restrained_S_obs      1.270
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+14.5159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1379
_refine_ls_wR_factor_obs         0.1085
_reflns_number_observed          3522
_reflns_number_total             5303
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980066j_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+14.5159P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+14.5159P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322796