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_7048240
_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         'C16 H24 B N6 O P Ru S3'
_chemical_formula_sum            'C16 H24 B N6 O P Ru S3'
_chemical_formula_weight         555.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-10-19 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.727(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.763(2)
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_cell_length_c                   13.792(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.34
_cell_measurement_theta_min      4.85
_cell_volume                     2363.8(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3227
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.499
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_min         2.202
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
ellipsoidal [mu*r = 0.07]
XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.03/486
COPYRIGHT(c) 1990-4 Siemens Analytical X-ray Insts.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2362
_reflns_number_total             3079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04278k2.cif
_cod_data_source_block           Compound_1h
_cod_depositor_comments
'Adding full bibliography for 7048239--7048243.cif.'
_cod_original_cell_volume        2364.0(7)
_cod_database_code               7048240
_shelx_shelxl_version_number     2017/1