Illuminating Metal-Ion Sensors: Benzimidazolesulfonamide Metal Complexes
David Martin; Matthieu Rouffet; Seth M. Cohen; Inorganic Chemistry 49 (2010) 10226–10228; doi:10.1021/ic101700t

data_4317086
_publ_section_title
;
 Illuminating Metal-Ion Sensors: Benzimidazolesulfonamide Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10226
_journal_page_last               10228
_journal_paper_doi               10.1021/ic101700t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H32 Cl2 Cu2 N6 O4 S2'
_chemical_formula_weight         922.82
_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                87.868(3)
_cell_angle_beta                 89.634(2)
_cell_angle_gamma                89.154(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0634(16)
_cell_length_b                   8.7327(17)
_cell_length_c                   13.168(3)
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      1.55
_cell_volume                     926.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.907
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14517
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.7494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4342
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+1.1526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3525
_reflns_number_total             4342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101700t_si_001_4.cif
_cod_data_source_block           Cu(TPBI)Cl
_cod_database_code               4317086