Paddlewheel-type and half-paddlewheel-type diruthenium(II,II) complexes with 1,8-naphthyridine-2-carboxylate.
Kataoka, Yusuke; Tada, Nozomi; Masamori, Naoki; Yano, Natsumi; Moriyoshi, Chikako; Handa, Makoto; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3047–3056; doi:10.1039/d4dt03321c

data_7717830
_publ_section_title
;
 Paddlewheel-type and half-paddlewheel-type diruthenium(II,II) complexes
 with 1,8-naphthyridine-2-carboxylate.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3047
_journal_page_last               3056
_journal_paper_doi               10.1039/d4dt03321c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H10 N4 O4 Ru'
_chemical_formula_sum            'C18 H10 N4 O4 Ru'
_chemical_formula_weight         447.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-28 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   14.3054(3)
_cell_length_b                   31.5689(6)
_cell_length_c                   33.7968(6)
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8160
_cell_measurement_theta_min      3.6520
_cell_volume                     15262.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -58.00   0.00   0.25    0.17    --  -41.76  67.00 -83.00  232
  2  \w      5.00  31.00   0.25    0.17    --  -41.76  67.00 -83.00  104
  3  \w     11.00  37.00   0.25    0.17    --  -41.76  19.00 -30.00  104
  4  \w    -73.00 -30.00   0.25    0.77    -- -103.00  67.00 -83.00  172
  5  \w    -66.00 -41.00   0.25    0.77    -- -103.00  61.00-120.00  100
  6  \w   -139.00 -83.00   0.25    0.77    -- -103.00 -53.00 -46.00  224
  7  \w   -116.00 -73.00   0.25    0.17    --  -41.76-140.00 -91.00  172
  8  \w     39.00  64.00   0.25    0.77    --  113.50 -61.00-180.00  100
  9  \w     83.00 141.00   0.25    0.77    --  113.50 130.00 153.00  232
 10  \w     42.00  70.00   0.25    0.77    --  113.50 -61.00  90.00  112
 11  \w     42.00  71.00   0.25    0.77    --  113.50 -61.00  30.00  116
 12  \w     69.00  98.00   0.25    0.77    --  113.50 -95.00 -60.00  116
 13  \w     42.00 111.00   0.25    0.77    --  113.50-125.00 -30.00  276
 14  \w     48.00  95.00   0.25    0.17    --   41.76-130.00  82.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0495500000
_diffrn_orient_matrix_UB_12      0.0325982000
_diffrn_orient_matrix_UB_13      0.0266485000
_diffrn_orient_matrix_UB_21      0.0955177000
_diffrn_orient_matrix_UB_22      0.0181727000
_diffrn_orient_matrix_UB_23      0.0124713000
_diffrn_orient_matrix_UB_31      -0.0038816000
_diffrn_orient_matrix_UB_32      0.0314586000
_diffrn_orient_matrix_UB_33      -0.0348109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10368
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         3.636
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       needle
_exptl_crystal_F_000             7104
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+193.3233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3349
_reflns_number_total             3573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03321c2.cif
_cod_data_source_block           Ru2npc4
_cod_depositor_comments
'Adding full bibliography for 7717829--7717831.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7717830
_shelx_shelxl_version_number     2019/2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C11(H11), C6(H6), C15(H15), C17(H17), C16(H16), C12(H12),
 C2(H2), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              50245
_shelx_fab_checksum              16845
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.215
_oxdiff_exptl_absorpt_empirical_full_min 0.584