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_4321333
_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_moiety         CoC44H46N6O4S2
_chemical_formula_sum            'C45 H48 Cl2 Co N6 O4 S2'
_chemical_formula_weight         930.84
_chemical_name_common            '[Co(iPrDATI)2]'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.7690(10)
_cell_angle_beta                 101.4010(10)
_cell_angle_gamma                94.3090(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1739(2)
_cell_length_b                   13.2855(3)
_cell_length_c                   14.8238(3)
_cell_measurement_temperature    188(2)
_cell_volume                     2274.34(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14424
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.847032
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10060
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+3.0574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                7829
_reflns_number_total             10060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000344q_3.cif
_cod_data_source_block           sad
_cod_database_code               4321333