Synthesis and ligand substitution reactions of κ<sup>4</sup>-B,S,S',S''-ruthenaboratranes.
Foreman, Mark R St-J; Hill, Anthony F.; Ma, Chenxi; Tshabang, Never; White, Andrew J. P.; Dalton transactions (Cambridge, England : 2003) 48 (2018) 209–219; doi:10.1039/c8dt04278k

data_7048239
_publ_section_title
;
 Synthesis and ligand substitution reactions of
 \k<sup>4</sup>-B,S,S',S''-ruthenaboratranes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              209
_journal_page_last               219
_journal_paper_doi               10.1039/c8dt04278k
_journal_volume                  48
_journal_year                    2018
_chemical_formula_moiety         'C21 H26 B1 N6 O1 P1 Ru1 S3'
_chemical_formula_sum            'C21 H26 B N6 O P Ru S3'
_chemical_formula_weight         617.53
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Light-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2018-02-03
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2018-10-19 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2830(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4644(2)
_cell_length_b                   14.2915(2)
_cell_length_c                   13.02530(10)
_cell_measurement_reflns_used    17033
_cell_measurement_temperature    150
_cell_measurement_theta_max      74
_cell_measurement_theta_min      3
_cell_volume                     2630.93(6)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            33595
_diffrn_reflns_theta_full        72.798
_diffrn_reflns_theta_max         74.000
_diffrn_reflns_theta_min         4.400
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.842
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0740
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0007818
_refine_ls_shift/su_mean         0.0000327
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 2.31P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0954
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0954
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4954
_reflns_number_total             5301
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.97
_oxford_diffrn_Wilson_scale      0.10
_oxford_refine_ls_r_factor_ref   0.0364
_oxford_refine_ls_scale          3.19(3)
_oxford_reflns_number_all        5301
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'xcalibur in C:\Users\Kathy\Desk At 21:18 on '
_cod_data_source_file            c8dt04278k2.cif
_cod_data_source_block           Compound_1f
_cod_depositor_comments
'Adding full bibliography for 7048239--7048243.cif.'
_cod_original_cell_volume        2630.93(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C21 H26 B1 N6 O1 P1 Ru1 S3'
_cod_database_code               7048239