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

data_7249578
_publ_section_title
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 Intrinsically chiral paddlewheel diruthenium complexes
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_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         'C38 H39 Cl N5 O7 Ru2'
_chemical_formula_sum            'C38 H39 Cl N5 O7 Ru2'
_chemical_formula_weight         915.33
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.231(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5721(7)
_cell_length_b                   21.1723(9)
_cell_length_c                   13.9407(7)
_cell_measurement_reflns_used    7709
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      4.18
_cell_volume                     3681.2(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.1964
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            88199
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.818
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.788
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1479 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.6601.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0906P)^2^+11.6730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4085
_reflns_number_total             6684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01040j2.cif
_cod_data_source_block           ic170b_0m
_cod_depositor_comments
'Adding full bibliography for 7249576--7249579.cif.'
_cod_database_code               7249578
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.636
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C16(H16), C25(H25), C28(H28), C22(H22), C3(H3), C13(H13), C14(H14),
 C18(H18), C29(H29), C26(H26), C21(H21), C10(H10), C6(H6), C11(H11), C36(H36),
 C4(H4), C34(H34), C19(H19), C7(H7), C35(H35)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C32(H32A,H32B,H32C), C8(H8A,H8B,
 H8C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              23000
_shelx_hkl_checksum              56929
_olex2_submission_special_instructions 'No special instructions were received'