A Luminescence Sensor of Inositol 1,4,5-Triphosphate and Its Model Compound by Ruthenium-Templated Assembly of a Bis(Zn2±Cyclen) Complex Having a 2,2'-Bipyridyl Linker (Cyclen = 1,4,7,10-Tetraazacyclododecane)
Shin Aoki; Mohd Zulkefeli; Motoo Shiro; Masanori Kohsako; Kei Takeda; Eiichi Kimura; Journal of the American Chemical Society 127 (2005) 9129–9139; doi:10.1021/ja050876b

data_4111761
_publ_section_title
;
 A Luminescence Sensor of Inositol 1,4,5-Triphosphate and Its Model
 Compound by Ruthenium-Templated Assembly of a Bis(Zn2+-Cyclen) Complex
 Having a 2,2'-Bipyridyl Linker (Cyclen = 1,4,7,10-Tetraazacyclododecane)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9129
_journal_page_last               9139
_journal_paper_doi               10.1021/ja050876b
_journal_volume                  127
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C84 H147 N30 O3 Ru Zn6, 11(N O3), 20(H2 O) '
_chemical_formula_sum            'C84 H187 N41 O56 Ru Zn6'
_chemical_formula_weight         3160.99
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      178
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_audit_creation_date             2005-2-9
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.000(4)
_cell_length_b                   20.000(4)
_cell_length_c                   71.74(2)
_cell_measurement_reflns_used    120175
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.1
_cell_volume                     24851(10)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure 2003 (R/MSC, Rigaku, 2003)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure 2003 (R/MSC, Rigaku, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_number            289681
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       needle
_exptl_crystal_F_000             9900.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.21
_refine_diff_density_min         -1.34
_refine_ls_abs_structure_details 'see text'
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8607
_refine_ls_R_factor_gt           0.1330
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3660
_reflns_number_gt                6420
_reflns_number_total             8738
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja050876bsi20050210_053541.cif
_cod_data_source_block           RGK1020rapltCu
_cod_original_cell_volume        24852(10)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_original_formula_sum        'C84 H187 N41 O56 Ru Zn6 '
_cod_database_code               4111761