Intrinsically chiral paddlewheel diruthenium complexes
Coloma, Isabel; Herrero, Santiago; Cortijo, Miguel; CrystEngComm 26 (2024) 6739–6747; doi:10.1039/D4CE01040J

data_7249579
_publ_section_title
;
 Intrinsically chiral paddlewheel diruthenium complexes
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6739
_journal_page_last               6747
_journal_paper_doi               10.1039/D4CE01040J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C34 H32 Cl N6 O2 Ru2, C4 H10 O'
_chemical_formula_sum            'C38 H42 Cl N6 O3 Ru2'
_chemical_formula_weight         868.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.814(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6609(6)
_cell_length_b                   12.1468(6)
_cell_length_c                   24.3520(12)
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      5.09
_cell_volume                     3678.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0634
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            115688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.685
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.681
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1693 before and 0.0913 after correction. The Ratio of minimum to maximum transmission is 0.5111. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0456P)^2^+4.0203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6509
_reflns_number_total             6738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01040j2.cif
_cod_data_source_block           ic181b_0m
_cod_depositor_comments
'Adding full bibliography for 7249576--7249579.cif.'
_cod_database_code               7249579
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.219
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37a,H37b), C36(H36a,H36b)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C32(H32), C31(H31), C9(H9), C13(H13), C6(H6), C5(H5), C30(H30),
 C28(H28), C11(H11), C27(H27), C4(H4), C34(H34), C15(H15), C26(H26), C24(H24),
 C14(H14), C33(H33), C25(H25), C21(H21), C17(H17), C12(H12), C20(H20), C19(H19),
  C18(H18)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C8(H8a,H8b,H8c), C38(H38a,H38b,H38c), C35(H35a,H35b,H35c)
;
_shelx_res_checksum              41750
_shelx_hkl_checksum              80839
_olex2_submission_special_instructions 'No special instructions were received'