Aminotroponiminates as Ligands for Potential Metal-Based Nitric Oxide Sensors
Katherine J. Franz; Nisha Singh; Bernhard Spingler; Stephen J. Lippard; Inorganic Chemistry 39 (2000) 4081–4092; doi:10.1021/ic000344q

data_4321331
_publ_section_title
;
 Aminotroponiminates as Ligands for Potential Metal-Based Nitric Oxide
 Sensors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4081
_journal_page_last               4092
_journal_paper_doi               10.1021/ic000344q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C23 H27 N3 O2 S'
_chemical_formula_weight         409.54
_chemical_name_common            HtBuDATI
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0535(4)
_cell_length_b                   13.7220(3)
_cell_length_c                   11.3980(2)
_cell_measurement_temperature    188(2)
_cell_volume                     2112.26(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6524
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.942171
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.2895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3163
_reflns_number_total             3267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000344q_1.cif
_cod_data_source_block           sad
_cod_original_cell_volume        2112.26(8)
_cod_database_code               4321331