Synthesis, structure and photophysical properties of a highly luminescent terpyridine-diphenylacetylene hybrid fluorophore and its metal complexes.
Ghosh, Biswa Nath; Topić, Filip; Sahoo, Prasit Kumar; Mal, Prasenjit; Linnera, Jarno; Kalenius, Elina; Tuononen, Heikki M.; Rissanen, Kari; Dalton transactions (Cambridge, England : 2003) 44 (2015) 254–267; doi:10.1039/c4dt02728k

data_7032781
_publ_section_title
;
 Synthesis, structure and photophysical properties of a highly luminescent
 terpyridine-diphenylacetylene hybrid fluorophore and its metal complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              254
_journal_page_last               267
_journal_paper_doi               10.1039/c4dt02728k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C60 H42 Cd N6 O2, 2(Cl O4), 0.75(C2 H3 N)'
_chemical_formula_sum            'C61.5 H44.25 Cd Cl2 N6.75 O10'
_chemical_formula_weight         1221.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.2197(7)
_cell_angle_beta                 99.7574(7)
_cell_angle_gamma                109.5050(8)
_cell_formula_units_Z            4
_cell_length_a                   13.9688(2)
_cell_length_b                   17.2312(2)
_cell_length_c                   25.2477(4)
_cell_measurement_reflns_used    14564
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_cell_volume                     5405.00(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
 Mercury CSD 3.3 (Macrae et al., 2008)
 &
 Persistence of Vision Pty. Ltd. (2004)
    Persistence of Vision Raytracer (Version 3.6)
    [Computer software].
      Retrieved from http://www.povray.org/download/
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans + \w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43577
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2490
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1559
_refine_ls_number_reflns         19498
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+11.9736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14365
_reflns_number_total             19498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02728k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7032778--7032782.cif.'
_cod_original_cell_volume        5405.00(13)
_cod_original_formula_sum        'C61.50 H44.25 Cd Cl2 N6.75 O10'
_cod_database_code               7032781
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-4
_shelx_res_checksum              25165