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_4063534
_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
;                                                                               
                                  ?                                             
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              488
_journal_page_last               492
_journal_paper_doi               10.1021/om8007426
_journal_techeditor_notes
;                                                                               
                                  ?                                             
;
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source
;
local
;
_chemical_formula_moiety         ' C44 H43 B N4 P2 Ru S2, 2(C H2 Cl2) '
_chemical_formula_sum            'C46 H47 B Cl4 N4 P2 Ru S2'
_chemical_formula_weight         1035.67
_chemical_name_systematic
; 
? 
;
_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             05-14-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2005-09-15 - Report on C92 H94 B2 Cl8 N8 P4 Ru2 S4
             by Anthony C. Willis
             for   Anthony F. Hill and Robyn Abernethy

2005-09-15 - passes checkcif tests with minor warnings
2008-06-26 - prepare paper
;
_cell_angle_alpha                105.8160(6)
_cell_angle_beta                 100.3594(6)
_cell_angle_gamma                109.6253(5)
_cell_formula_units_Z            4
_cell_length_a                   13.6077(1)
_cell_length_b                   19.4945(2)
_cell_length_c                   20.7775(2)
_cell_measurement_reflns_used    83846
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     4765.84(8)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_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  0.03
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            104738
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.562
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0713
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         15857
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.033096
_refine_ls_structure_factor_coef F
_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: 
 1.81 0.613 1.41 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0571
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0508
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              24
_reflns_limit_k_min              -25
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                15857
_reflns_number_total             21781
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            om8007426_si_001.cif
_cod_data_source_block           rja16
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4765.85(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C46 H47 B Cl4 N4 P2 Ru S2 '
_cod_database_code               4063534