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_1517424
_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         'C41 H44 N10 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C44 H50 F12 N10 O P2 Ru'
_chemical_formula_weight         1125.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.6310(10)
_cell_angle_beta                 94.8820(10)
_cell_angle_gamma                106.4660(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5139(2)
_cell_length_b                   13.5117(4)
_cell_length_c                   21.1951(6)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.31
_cell_measurement_theta_min      5.46
_cell_volume                     2304.75(11)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69864
_diffrn_reflns_theta_full        69.67
_diffrn_reflns_theta_max         69.67
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-AXS (Scale, Bruker-AXS)'
_exptl_crystal_colour            purple-blue
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+1.2653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                8487
_reflns_number_total             8591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc01604a2.cif
_cod_data_source_block           amln69
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517422--1517426.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517424