2,3-Bis(2-pyridyl)thieno[3,4-<i>b</i>]pyrazine and its ruthenium(II) complexes: a new bidentate bridging ligand for enhanced metal-metal communication.
Konkol, Kristine L.; Wilcox, Wyatt D.; Rasmussen, Seth C.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16685–16692; doi:10.1039/d4dt02495h

data_7717115
_publ_section_title
;
 2,3-Bis(2-pyridyl)thieno[3,4-<i>b</i>]pyrazine and its ruthenium(II)
 complexes: a new bidentate bridging ligand for enhanced metal-metal
 communication.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16685
_journal_page_last               16692
_journal_paper_doi               10.1039/d4dt02495h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C56 H42 N12 Ru2 S, 4(C2 H3 N), 4(F6 P)'
_chemical_formula_sum            'C64 H54 F24 N16 P4 Ru2 S'
_chemical_formula_weight         1861.31
_chemical_melting_point          469
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2024-06-17 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.904(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.2206(11)
_cell_length_b                   13.5395(5)
_cell_length_c                   18.7558(6)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      67.133
_cell_measurement_theta_min      2.904
_cell_volume                     7728.1(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      109.99
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46373
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.232
_diffrn_reflns_theta_max         67.232
_diffrn_reflns_theta_min         2.904
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.176
_exptl_absorpt_correction_T_max  0.2709
_exptl_absorpt_correction_T_min  0.1265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1001 before and 0.0670 after correction. The Ratio of 
minimum to maximum transmission is 0.6849. The \l/2 correction factor 
is Not present.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.953
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+67.9196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6262
_reflns_number_total             6863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02495h2.cif
_cod_data_source_block           cu_krikon02_0m
_cod_depositor_comments
'Adding full bibliography for 7717115--7717116.cif.'
_cod_database_code               7717115
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) P2(0.5)
 F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5) P3(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC)
;