Near infra-red emitting Ru(ii) complexes of tridentate ligands: electrochemical and photophysical consequences of a strong donor ligand with large bite angles
Pal, Amlan K.; Serroni, Scolastica; Zaccheroni, Nelsi; Campagna, Sebastiano; Hanan, Garry S.; Chem. Sci. 5 (2014) 4800–; doi:10.1039/C4SC01604A

data_1517423
_publ_section_title
;
 Near infra-red emitting Ru(ii) complexes of tridentate ligands:
 electrochemical and photophysical consequences of a strong donor ligand
 with large bite angles
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4800
_journal_paper_doi               10.1039/C4SC01604A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C40 H42 F12 N10 P2 Ru, 6(C3 H6 O)'
_chemical_formula_sum            'C58 H78 F12 N10 O6 P2 Ru'
_chemical_formula_weight         1402.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 116.1840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.9186(5)
_cell_length_b                   12.9990(2)
_cell_length_c                   19.2466(2)
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.71
_cell_measurement_theta_min      2.41
_cell_volume                     9186.8(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0265
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            177747
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.231
_diffrn_reflns_theta_min         2.406
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.533
_exptl_absorpt_correction_T_max  0.5430
_exptl_absorpt_correction_T_min  0.4427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         1.914
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0770P)^2^+35.8710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8737
_reflns_number_total             8880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01604a2.cif
_cod_data_source_block           Amln79
_cod_depositor_comments
'Adding full bibliography for 1517422--1517426.cif.'
_cod_original_cell_volume        9186.7(2)
_cod_database_code               1517423
_shelx_estimated_absorpt_t_min   0.449
_shelx_estimated_absorpt_t_max   0.550