A new family of flexible scorpionate ligands based on 2-mercaptopyridine
Dyson, Gavin; Hamilton, Alex; Mitchell, Byron; Owen, Gareth R.; Dalton Transactions  (2009) 6120–; doi:10.1039/b905409j

data_7001763
_publ_section_title
;
 A new family of flexible scorpionate ligands based on
 2-mercaptopyridine
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6120
_journal_paper_doi               10.1039/b905409j
_journal_year                    2009
_chemical_formula_moiety         'C15 H13 B N3 S3, K, C4 H8 O'
_chemical_formula_sum            'C19 H21 B K N3 O S3'
_chemical_formula_weight         453.48
_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                96.181(2)
_cell_angle_beta                 94.557(2)
_cell_angle_gamma                105.418(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5891(3)
_cell_length_b                   10.2493(4)
_cell_length_c                   14.4333(6)
_cell_measurement_reflns_used    13769
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.36
_cell_volume                     1069.11(8)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33398
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs - Bruker 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.5214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                5747
_reflns_number_total             6548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905409j.txt
_cod_data_source_block           gd2068_0m
_cod_original_cell_volume        1069.11(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001763