Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N'-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction.
Tan, Siew San; Yanagisawa, Susumu; Inagaki, Kouji; Kassim, Mohammad B.; Morikawa, Yoshitada; Physical chemistry chemical physics : PCCP 21 (2019) 7973–7988; doi:10.1039/c8cp05016c

data_7232542
_publ_section_title
;
 Experimental and computational studies on ruthenium(ii) bis-diimine
 complexes of N,N'-chelate ligands: the origin of changes in absorption
 spectra upon oxidation and reduction.
;
_journal_issue                   15
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              7973
_journal_page_last               7988
_journal_paper_doi               10.1039/c8cp05016c
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C20 H13 Br N4 O S'
_chemical_formula_sum            'C20 H13 Br N4 O S'
_chemical_formula_weight         437.30
_chemical_name_systematic
;
 Para-bromobenzoyl-N'(1,10-phenanthrolin-5-yl)-thiourea
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-07-13 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                71.714(6)
_cell_angle_beta                 80.483(7)
_cell_angle_gamma                80.791(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8883(9)
_cell_length_b                   9.4264(9)
_cell_length_c                   12.0358(12)
_cell_measurement_reflns_used    3351
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      3.0
_cell_volume                     937.99(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
'SHELXT and PLATON (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
'Bruker SMART APEX CCD area-detector diffractometer'
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13628
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         3.080
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol and Acetone'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.067(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0339P)^2^+0.1998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2224
_reflns_number_total             3351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp05016c2.cif
_cod_data_source_block           mk47_p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232542.cif.
;
_cod_database_code               7232542
_shelxl_version_number           2013-4
_shelx_res_checksum              72703