On the Nature of “RuCl(dmso)2{HB(mt)3}” (mt = methimazolyl)
Abernethy, Robyn J.; Hill, Anthony F.; Tshabang, Never; Willis, Anthony C.; Young, Rowan D.; Organometallics 28 (2009) 488–492; doi:10.1021/om8007426

data_4063535
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony F. Hill '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 On the Nature of &#x201C;RuCl(dmso)2{HB(mt)3}&#x201D; (mt = methimazolyl)
;
_journal_coeditor_notes
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                                  ?                                             
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_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              488
_journal_page_last               492
_journal_paper_doi               10.1021/om8007426
_journal_techeditor_notes
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                                  ?                                             
;
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        local
_chemical_formula_moiety         'C16 H28 B Cl N6 O2 Ru S5, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C16.5 H29 B Cl2 N6 O2 Ru S5'
_chemical_formula_weight         686.57
_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
_audit_creation_date             08-06-02
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2008-06-27 - Report on C16.50 H29 B1 Cl2 N6 O2 Ru1 S5
             by Anthony C. Willis
             for   Anthony F. Hill and Rowan Young

2008-06-27 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                109.1434(13)
_cell_angle_beta                 93.297(2)
_cell_angle_gamma                98.6958(18)
_cell_formula_units_Z            2
_cell_length_a                   10.6309(2)
_cell_length_b                   10.7378(4)
_cell_length_c                   12.8683(4)
_cell_measurement_reflns_used    21588
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1362.71(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30656
_diffrn_reflns_theta_full        27.487
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.557
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing, 1995 & 1997)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9333
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.007001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 11.9 15.5 7.96 2.28 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1239
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1239
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4319
_reflns_number_total             6226
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.60
_oxford_diffrn_Wilson_scale      23.37
_oxford_refine_ls_r_factor_ref   0.0770
_oxford_refine_ls_scale          0.22184(15)
_oxford_reflns_number_all        6222
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '6021028 RY-1-51-1'
_cod_data_source_file            om8007426_si_001.cif
_cod_data_source_block           RY-1-51-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core 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        1362.72(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4063535