Post-synthetic molecular modifications based on Schiff base condensation reactions for designing functional paddlewheel diruthenium(II,II) complexes.
Itoh, Chisa; Yoshino, Haruka; Kitayama, Taku; Kosaka, Wataru; Miyasaka, Hitoshi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 444–448; doi:10.1039/d3dt03535b

data_7715097
_publ_section_title
;
 Post-synthetic molecular modifications based on Schiff base condensation
 reactions for designing functional paddlewheel diruthenium(II,II)
 complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              444
_journal_page_last               448
_journal_paper_doi               10.1039/d3dt03535b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C74 H50 F12 N2 O10 Ru2, 2(C4 H7 O)'
_chemical_formula_sum            'C82 H64 F12 N2 O12 Ru2'
_chemical_formula_weight         1699.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                111.777(2)
_cell_angle_beta                 103.696(2)
_cell_angle_gamma                93.940(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2340(2)
_cell_length_b                   12.2457(3)
_cell_length_c                   16.2701(3)
_cell_measurement_reflns_used    14551
_cell_measurement_temperature    102
_cell_measurement_theta_max      30.5280
_cell_measurement_theta_min      1.7950
_cell_volume                     1811.75(8)
_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      102
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23487
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.013
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       plate
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.112
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+1.0229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7722
_reflns_number_total             9087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03535b2.cif
_cod_data_source_block           Hete-Ru-pyrene
_cod_original_cell_volume        1811.75(7)
_cod_database_code               7715097
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H40(0.5) H40A(0.5) C41B(0.5) H41A(0.5) H41B(0.5) C41A(0.5)
 H41C(0.5) H41D(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C41B(H41A,H41B), C41A(H41C,H41D)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31(H31), C40(H40), C40(H40A)
;
_shelx_res_checksum              32261
_olex2_submission_special_instructions 'No special instructions were received'