Synthesis and photophysical properties of C<sub>3</sub>-symmetric tris(pyridyl)truxene scaffolds of Ru(ii) and Re(i).
Norouzi-Arasi, Hassan; Pal, Amlan K.; Nag, Samik; Chartrand, Daniel; Hanan, Garry S.; Chemical communications (Cambridge, England) 52 (2016) 12159–12162; doi:10.1039/c6cc06496e

data_7125056
_publ_section_title
;
 Synthesis and photophysical properties of C<sub>3</sub>-symmetric
 tris(pyridyl)truxene scaffolds of Ru(ii) and Re(i).
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12159
_journal_page_last               12162
_journal_paper_doi               10.1039/c6cc06496e
_journal_volume                  52
_journal_year                    2016
_chemical_compound_source        'synthesized chemically by authors'
_chemical_formula_moiety         'C48 H33 N3 O3 Re, F6 P'
_chemical_formula_sum            'C68 H53 Cl60 F6 N3 O3 P Re'
_chemical_formula_weight         3418.30
_chemical_melting_point          ?
_chemical_name_systematic
'[syn,syn,syn-5,10,15-tris(3-pyridyl)-10,15-dihydro-5H-diindeno[1,2-a;1',2'-c]fluorene]rhenium(I)tricarbonyl hexafluorophosphate'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-07-28 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.4468(3)
_cell_length_b                   13.4468(3)
_cell_length_c                   53.0891(12)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.64
_cell_measurement_theta_min      2.50
_cell_volume                     8313.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            38162
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.113
_diffrn_reflns_theta_min         2.497
_exptl_absorpt_coefficient_mu    32.193
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.097
_exptl_crystal_density_meas      4.097
_exptl_crystal_description       block
_exptl_crystal_F_000             10020
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'slow evaporation of chloroform solution of the title compound'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_platon_squeeze_details          ' '
_refine_diff_density_max         2.112
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0763P)^2^+78.7180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3179
_reflns_number_total             3571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06496e2.cif
_cod_data_source_block           Amln432
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not determined' was
changed to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8313.3(4)
_cod_database_code               7125056
_shelx_estimated_absorpt_t_min   0.248
_shelx_estimated_absorpt_t_max   0.359
_shelxl_version_number           2013-4
_shelx_res_checksum              22909
_shelx_hkl_checksum              56335