Synthesis of Panchromatic Ru(II) Thienyl-Dipyrrin Complexes and Evaluation of Their Light-Harvesting Capacity
Guocan Li; Lipika Ray; Elliot N. Glass; Kirill Kovnir; Andrey Khoroshutin; Serge I. Gorelsky; Michael Shatruk; Inorganic Chemistry 51 (2012) 1614–1624; doi:10.1021/ic2019204

data_4328174
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
Florida State University
95 Chieftan Way
Tallahassee, FL 32306-4390 
USA
;
_publ_contact_author_email       shatruk@chem.fsu.edu
_publ_contact_author_fax         (850)4178417
_publ_contact_author_name        'Shatruk, Michael'
_publ_contact_author_phone       (850)6448281
_publ_section_title
;
 Synthesis of Panchromatic Ru(II) Thienyl-Dipyrrin Complexes and
 Evaluation of Their Light-Harvesting Capacity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1614
_journal_page_last               1624
_journal_paper_doi               10.1021/ic2019204
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C33 H25 N6 Ru S, 2(C H Cl3), F6 P'
_chemical_formula_sum            'C35 H27 Cl6 F6 N6 P Ru S'
_chemical_formula_weight         1022.43
_chemical_name_systematic
; 
 ? 
;
_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           manual
_cell_angle_alpha                100.9640(10)
_cell_angle_beta                 101.3650(10)
_cell_angle_gamma                104.7820(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1262(14)
_cell_length_b                   12.6553(16)
_cell_length_c                   15.996(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2065.2(5)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19502
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.8744
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+3.9942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                6870
_reflns_number_total             7244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019204_si_002.cif
_cod_data_source_block           C35H27Cl6F6N6PRuS
_cod_original_cell_volume        2065.2(4)
_cod_database_code               4328174