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_7716788
_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         'C23 H52 Cl N3 Si2 V, C3 H7'
_chemical_formula_sum            'C26 H59 Cl N3 Si2 V'
_chemical_formula_weight         556.33
_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     iterative
_audit_creation_date             2024-06-19
_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                99.871(2)
_cell_angle_beta                 98.470(2)
_cell_angle_gamma                97.611(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9740(2)
_cell_length_b                   12.5557(3)
_cell_length_c                   16.7867(3)
_cell_measurement_reflns_used    10636
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.8120
_cell_measurement_theta_min      2.7130
_cell_volume                     1616.14(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_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     88.00 114.00   0.50    0.40    --   47.14  77.00 150.00   52
  2  \w     91.00 174.00   0.50    1.20    --  104.22  15.00 120.00  166
  3  \w    117.00 154.00   0.50    1.20    --  104.22   0.00  90.00   74
  4  \w     32.00  84.00   0.50    1.20    --  104.22   0.00  90.00  104
  5  \w    142.00 178.00   0.50    1.20    --  104.22  15.00-150.00   72
  6  \w     98.00 175.00   0.50    1.20    --  104.22  45.00-180.00  154
  7  \w     94.00 120.00   0.50    1.20    --  104.22  15.00-150.00   52
  8  \w    -72.00  24.00   0.50    0.40    --  -47.14  87.00  87.00  192
  9  \w    -88.00 -62.00   0.50    1.20    --  -86.25  87.00  87.00   52
 10  \w    -54.00 -28.00   0.50    1.20    --  -86.25  87.00  87.00   52
 11  \w    -41.00   3.00   0.50    0.40    --  -47.14  37.00  30.00   88
 12  \w    -22.00  26.00   0.50    0.40    --  -47.14  19.00 150.00   96
 13  \w    -11.00  14.00   0.50    0.40    --  -47.14  19.00   0.00   50
 14  \w    -21.00  15.00   0.50    0.40    --  -47.14  19.00-120.00   72
 15  \w   -158.00-108.00   0.50    1.20    --  -86.25 -94.00 -60.00  100
 16  \w   -120.00 -88.00   0.50    1.20    --  -86.25 -87.00 -29.00   64
 17  \w   -159.00 -85.00   0.50    1.20    --  -86.25 -77.00  60.00  148
 18  \w   -115.00 -90.00   0.50    0.40    --  -47.14 -77.00  90.00   50
 19  \w   -111.00 -86.00   0.50    0.40    --  -47.14 -77.00  30.00   50
 20  \w     32.00  68.00   0.50    1.20    --  104.22 -61.00  30.00   72
 21  \w     32.00  98.00   0.50    1.20    --  104.22 -77.00 120.00  132
 22  \w    113.00 139.00   0.50    1.20    --  104.22  87.00  87.00   52
 23  \w    143.00 170.00   0.50    1.20    --  104.22  87.00  87.00   54
 24  \w     35.00  71.00   0.50    1.20    --  104.22 -61.00  60.00   72
 25  \w     32.00  57.00   0.50    1.20    --  104.22 -61.00 120.00   50
 26  \w     42.00  94.00   0.50    1.20    --  104.22 -77.00 -30.00  104
 27  \w     32.00  71.00   0.50    1.20    --  104.22 -61.00 -30.00   78
 28  \w     33.00 102.00   0.50    1.20    --  104.22 -77.00 -90.00  138
 29  \w     32.00  86.00   0.50    1.20    --  104.22 -77.00-150.00  108
 30  \w     65.00 106.00   0.50    1.20    --  104.22 -94.00 -90.00   82
 31  \w     57.00 106.00   0.50    1.20    --  104.22 -94.00-150.00   98
 32  \w     32.00  62.00   0.50    1.20    --  104.22 -94.00 -90.00   60
 33  \w     57.00  82.00   0.50    1.20    --  104.22 -87.00 -29.00   50
 34  \w      5.00  58.00   0.50    0.40    --   47.14 -87.00 -29.00  106
 35  \w     54.00 103.00   0.50    1.20    --  104.22 -94.00  30.00   98
 36  \w     68.00 105.00   0.50    1.20    --  104.22 -94.00 120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1395976000
_diffrn_orient_matrix_UB_12      -0.0570017000
_diffrn_orient_matrix_UB_13      -0.0740654000
_diffrn_orient_matrix_UB_21      0.1357708000
_diffrn_orient_matrix_UB_22      -0.0545666000
_diffrn_orient_matrix_UB_23      -0.0411554000
_diffrn_orient_matrix_UB_31      -0.0354730000
_diffrn_orient_matrix_UB_32      -0.0984934000
_diffrn_orient_matrix_UB_33      0.0420588000
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18382
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.170
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0323P)^2^+0.9622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5414
_reflns_number_total             6426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01840k2.cif
_cod_data_source_block           and022_auto
_cod_depositor_comments
'Adding full bibliography for 7716783--7716789.cif.'
_cod_original_cell_volume        1616.14(6)
_cod_database_code               7716788
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C50H112N6Si4V2Cl2
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.287
_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 Ternary CH refined with riding coordinates:
 C18(H18), C6(H6), C9(H9), C12(H12), C21(H21), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C25(H25A,
 H25B), C24(H24A,H24B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,
 H23B,H23C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C),
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              14506
_shelx_hkl_checksum              94175
_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 2.534
_oxdiff_exptl_absorpt_empirical_full_min 0.508