A Homoleptic Trisbidentate Ru(II) Complex of a Novel Bidentate Biheteroaromatic Ligand Based on Quinoline and Pyrazole Groups: Structural, Electrochemical, Photophysical, and Computational Characterization.
Jarenmark, Martin; Fredin, Lisa A.; Hedberg, Joachim H. J.; Doverbratt, Isa; Persson, Petter; Abrahamsson, Maria; Inorganic chemistry  (2014) 141124111710000–; doi:10.1021/ic502432c

data_4341791
_publ_section_title
;
 A Homoleptic Trisbidentate Ru(II) Complex of a Novel Bidentate
 Biheteroaromatic Ligand Based on Quinoline and Pyrazole Groups:
 Structural, Electrochemical, Photophysical, and Computational
 Characterization.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141124111710000
_journal_paper_doi               10.1021/ic502432c
_journal_year                    2014
_chemical_formula_sum            'C37 H30 F12 N9 O P2 Ru'
_chemical_formula_weight         1007.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Jana2006 Version : 14/06/2013'
_cell_angle_alpha                90
_cell_angle_beta                 100.7226(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1633(2)
_cell_length_b                   16.1571(2)
_cell_length_c                   20.5034(4)
_cell_measurement_reflns_used    14777
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.87
_cell_volume                     3959.05(11)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1367
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            84737
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.934
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.6902
_exptl_crystal_description       Block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.1830
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_exptl_crystal_size_min          0.1171
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_refine_diff_density_min         -1.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.52
_refine_ls_goodness_of_fit_ref   1.99
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_refine_ls_number_parameters     559
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.0081
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                5458
_reflns_number_total             9809
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic502432c_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C37 H30 F12 N9 O1 P2 Ru1'
_cod_database_code               4341791