<i>cis</i>,<i>fac</i>-Dichlorido{<i>N</i>-[3,5-di-<i>tert</i>-butyl-2-(trimethylsilyloxy)benzyl]-<i>N</i>,<i>N</i>-bis(2-pyridylmethyl)amine}(dimethyl sulfoxide)ruthenium(II) dichloromethane disolvate
Fischer, Paul J.; Minasian, Stefan G.; Arnold, John; Acta Crystallographica Section E 65 (2009) m1371–m1372; doi:10.1107/S1600536809041324

data_2223638
_publ_section_title
;<i>cis</i>,<i>fac</i>-Dichlorido{<i>N</i>-[3,5-di-<i>tert</i>-butyl-2-(trimethylsilyloxy)benzyl]-<i>N</i>,<i>N</i>-bis(2-pyridylmethyl)amine}(dimethyl
 sulfoxide)ruthenium(II) dichloromethane disolvate
;
_journal_coeditor_code           BT5088
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1371
_journal_page_last               m1372
_journal_paper_doi               10.1107/S1600536809041324
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ru Cl2 (C30 H43 N3 O Si) (C2 H6 O S)], 2C H2 Cl2'
_chemical_formula_moiety         'C32 H49 Cl2 N3 O2 Ru S Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H53 Cl6 N3 O2 Ru S Si'
_chemical_formula_weight         909.71
_chemical_melting_point          162
_chemical_name_systematic
;
<i>cis</i>,<i>fac</i>-Dichlorido{<i>N</i>-[3,5-di-<i>tert</i>-butyl-2-
(trimethylsilyloxy)benzyl]-<i>N</i>,<i>N</i>-bis(2-
pyridylmethyl)amine}(dimethyl sulfoxide)ruthenium(II) dichloromethane
disolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.039(3)
_cell_angle_beta                 76.212(3)
_cell_angle_gamma                89.148(3)
_cell_formula_units_Z            4
_cell_length_a                   10.913(2)
_cell_length_b                   18.435(4)
_cell_length_c                   22.413(5)
_cell_measurement_reflns_used    7479
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.50
_cell_volume                     4336.2(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT  (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      126(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52307
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         15775
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                8958
_reflns_number_total             15775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5088.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_original_cell_volume        4336.4(15)
_cod_database_code               2223638
_cod_database_fobs_code          2223638