A twist on a classic scaffold: rational design of a new bimetallic platform.
Rumi, Sultana P.; Zakharov, Lev N.; Desnoyer, Addison N.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18828–18833; doi:10.1039/d4dt01840k

data_7716787
_publ_section_title
;
 A twist on a classic scaffold: rational design of a new bimetallic
 platform.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18828
_journal_page_last               18833
_journal_paper_doi               10.1039/d4dt01840k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C34 H80 Cl2 N6 Si4 V2'
_chemical_formula_sum            'C34 H80 Cl2 N6 Si4 V2'
_chemical_formula_weight         858.18
_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
_audit_creation_date             2024-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                106.737(3)
_cell_angle_beta                 99.474(2)
_cell_angle_gamma                100.523(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2464(3)
_cell_length_b                   12.2692(5)
_cell_length_c                   17.2053(5)
_cell_measurement_reflns_used    10834
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      75.2250
_cell_measurement_theta_min      2.7390
_cell_volume                     2368.36(14)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlisPro (Rigaku OD, 2022)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB SynergyS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29776
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.067
_diffrn_reflns_theta_min         2.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9490
_refine_ls_number_restraints     676
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+3.4663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6982
_reflns_number_total             9490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01840k2.cif
_cod_data_source_block           AND024
_cod_depositor_comments
'Adding full bibliography for 7716783--7716789.cif.'
_cod_database_code               7716787
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.666
_olex2_refinement_description
;
1. Shared sites
{C18, C18A}
{C20, C20A}
{C4, C4A}
{N3, N3A}
{N4, N4A}
2. Restrained distances
 C4-C5 = C4-C5A = C22-C23 = C22A-C23A
 1.524 with sigma of 0.02
 Si4-C30 = Si4-C31 = Si4-C32 = Si4A-C30A = Si4A-C31A
 1.863 with sigma of 0.02
 Si4A-C32A
 1.863 with sigma of 0.02
 N4-C21 = N4A-C21A = N5-C20 = N3-C5 = N3A-C5A = N4-C22
 1.454 with sigma of 0.02
 N4A-C22A = N6-C23 = N6-C23A
 1.454 with sigma of 0.02
 C32-C33 = C32-C34 = C32-C35 = C32A-C33A = C32A-C34A = C32A-C35A
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C18A)
Uanis(C20) = Uanis(C20A)
Uanis(C4) = Uanis(C4A)
Uanis(N3) = Uanis(N3A)
Uanis(N4) = Uanis(N4A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(1)
 Sof(N3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(N4A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(Si4A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(N4)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C20)=Sof(H20C)=Sof(H20D)=Sof(C21)=
 Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(Si4)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C18A(H18A,H18B), C20A(H20A,H20B), C21A(H21A,H21B),
 C22A(H22C,H22D), C23A(H23C,H23D), C18(H18C,H18D), C20(H20C,H20D), C21(H21C,
 H21D), C22(H22A,H22B), C23(H23A,H23B)
6.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C33A(H33D,H33E,H33F), C34A(H34D,
 H34E,H34F), C35A(H35D,H35E,H35F), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_shelx_res_checksum              28602
_shelx_hkl_checksum              71898
_olex2_submission_special_instructions 'No special instructions were received'