Non-merohedrally twinned <i>mer</i>-trichloro(dimethyl sulfoxide-κ<i>S</i>)(1,10-phenanthroline)ruthenium(III) chloroform solvate, with <i>Z</i>' = 6
Spek, Anthony L.; Tooke, Duncan M.; Garza-Ortiz, Ariadna; Reedijk, Jan; Acta Crystallographica Section E 61 (2005) m2428–m2430; doi:10.1107/S1600536805034756

data_2207246
_publ_section_title
;
 Non-merohedrally twinned <i>mer</i>-trichloro(dimethyl
 sulfoxide-\k<i>S</i>)(1,10-phenanthroline)ruthenium(III) chloroform
 solvate, with <i>Z</i>' = 6
;
_journal_coeditor_code           HB6296
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2428
_journal_page_last               m2430
_journal_paper_doi               10.1107/S1600536805034756
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru Cl3 (C12 H8 N2) (C2 H6 O S)], C H Cl3'
_chemical_formula_moiety         'C14 H14 Cl3 N2 O Ru S, C H Cl3'
_chemical_formula_sum            'C15 H15 Cl6 N2 O Ru S'
_chemical_formula_weight         585.12
_chemical_name_systematic
;
mer-trichloro(dimethyl sulfoxide-\kS)(-1,10-phenanthroline)ruthenium(III)
chloroform solvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.823(9)
_cell_angle_beta                 74.676(10)
_cell_angle_gamma                69.907(8)
_cell_formula_units_Z            12
_cell_length_a                   13.8023(16)
_cell_length_b                   19.731(3)
_cell_length_c                   25.597(3)
_cell_measurement_reflns_used    290
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.0
_cell_volume                     6221.8(15)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            125300
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         21950
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0508P)^2^+19.2712P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                14784
_reflns_number_total             21950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6296.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207246
_cod_database_fobs_code          2207246