An aggregation induced emission active bis-heteroleptic ruthenium(II) complex for luminescence light-up detection of pyrophosphate ions.
Patra, Sumit Kumar; Rabha, Monosh; Sen, Bhaskar; Aguan, Kripamoy; Khatua, Snehadrinarayan; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2592–2602; doi:10.1039/d2dt03469g

data_7712177
_publ_section_title
;
 An aggregation induced emission active bis-heteroleptic ruthenium(II)
 complex for luminescence light-up detection of pyrophosphate ions.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2592
_journal_page_last               2602
_journal_paper_doi               10.1039/d2dt03469g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C40 H34 F12 N8 O2 P2 Ru'
_chemical_formula_weight         1049.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-25 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                89.982(8)
_cell_angle_beta                 101.429(8)
_cell_angle_gamma                90.015(9)
_cell_formula_units_Z            4
_cell_length_a                   12.766(4)
_cell_length_b                   29.689(8)
_cell_length_c                   15.064(4)
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.511
_cell_measurement_theta_min      2.534
_cell_volume                     5596(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.6848
_diffrn_reflns_av_unetI/netI     0.5604
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            138492
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.591
_diffrn_reflns_theta_min         1.914
_diffrn_source                   'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.099
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         14102
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.4986
_refine_ls_R_factor_gt           0.2246
_refine_ls_shift/su_max          2.283
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4580
_refine_ls_wR_factor_ref         0.5491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3482
_reflns_number_total             14102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03469g2.cif
_cod_data_source_block           '[Ru(phen)2(EA)](PF6)2'
_cod_depositor_comments          'Adding full bibliography for 7712177.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712177
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.964
_exptl_absorpt_special_details   'multi-scan absorption'
_shelx_res_checksum              93151
_shelx_hkl_checksum              91703