Fluorescence Detection of Adenosine Triphosphate in an Aqueous Solution Using a Combination of Copper(II) Complexes
Evgeny Kataev; René Arnold; Tobias Rüffer; Heinrich Lang; Inorganic Chemistry 51 (2012) 7948–7950; doi:10.1021/ic300805q

data_4329854
_publ_section_title
;
 Fluorescence Detection of Adenosine Triphosphate in an Aqueous Solution
 Using a Combination of Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7948
_journal_page_last               7950
_journal_paper_doi               10.1021/ic300805q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C40 H46 Cu N6 O4, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C44 H52 Cl2 Cu N8 O12'
_chemical_formula_weight         1019.38
_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                85.891(3)
_cell_angle_beta                 88.333(3)
_cell_angle_gamma                75.225(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0955(5)
_cell_length_b                   11.4459(5)
_cell_length_c                   18.8973(7)
_cell_measurement_reflns_used    8853
_cell_measurement_temperature    117
_cell_measurement_theta_max      62.8178
_cell_measurement_theta_min      3.9998
_cell_volume                     2314.45(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      117
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13089
_diffrn_reflns_theta_full        62.91
_diffrn_reflns_theta_max         62.91
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1351P)^2^+4.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                6144
_reflns_number_total             7331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300805q_si_002.cif
_cod_data_source_block           kataev1
_cod_database_code               4329854