Homoleptic quasilinear metal(i/ii) silylamides of Cr-Co with phenyl and allyl functions - impact of the oxidation state on secondary ligand interactions.
Weller, Ruth; Ruppach, Lutz; Shlyaykher, Alena; Tambornino, Frank; Werncke, C. Gunnar; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10947–10963; doi:10.1039/d1dt01543e

data_7707917
_publ_section_title
;
 Homoleptic quasilinear metal(i/ii) silylamides of Cr-Co with phenyl and
 allyl functions - impact of the oxidation state on secondary ligand
 interactions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10947
_journal_page_last               10963
_journal_paper_doi               10.1039/d1dt01543e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C40 H56 Co N2 Si2'
_chemical_formula_sum            'C40 H56 Co N2 Si2'
_chemical_formula_weight         680.008
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                116.737(1)
_cell_angle_beta                 98.024(1)
_cell_angle_gamma                91.028(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5124(5)
_cell_length_b                   19.4083(8)
_cell_length_c                   19.4427(8)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.31
_cell_volume                     3825.7(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9572
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9572
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            75032
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9572
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0918 before and 0.0494 after correction. The Ratio of minimum to maximum transmission is 0.9441. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             1462.507
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.6282
_refine_diff_density_min         -0.6611
_refine_diff_density_rms         0.1457
_refine_ls_d_res_high            0.7274
_refine_ls_d_res_low             9.6169
_refine_ls_goodness_of_fit_ref   1.0531
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    176
_refine_ls_number_parameters     885
_refine_ls_number_reflns         19910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0531
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+2.0457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              23
_reflns_limit_k_min              -26
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                14109
_reflns_number_total             19910
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt01543e2.cif
_cod_data_source_block           col1
_cod_depositor_comments
'Adding full bibliography for 7707896--7707917.cif.'
_cod_database_code               7707917
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00X(H00X), C010(H010), C011(H011), C012(H012), C018(H018), C01G(H1),
 C01I(H3), C01R(H01R)
1.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00Q(H00Q), C00S(H00S), C00T(H00T), C00Y(H00Y),
 C013(H013), C014(H014), C016(H016), C017(H017), C019(H019), C01A(H01w),
 C01B(H01z), C01C(H01d), C01D(H01e), C01E(H01), C01F(H01F), C01H(H2),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H5),
 C01U(H01v), C01V(H6), C01W(H7), C01X(H01X), C01Y(H01Y), C024(H024), C026(H026),
  C027(H027)
1.c Idealised Me refined as rotating group:
 C00R(H00a,H00b,H00c), C00U(H00d,H00e,H00f), C015(H01a,H01b,H01c), C01J(H01g,
 H01h,H01i), C01O(H4,H,Ha), C01S(H01j,H01o,H01q), C01T(H01s,H01t,H01u), C01Z(H8,
 Hb,Hc), C020(H02v,H02w,H02x), C021(H02y,Hd,He), C022(H02z,Hf,Hg), C023(H02,Hh,
 Hi), C025(H9,Hj,Hk), C028(H02a,H02b,H02c), C029(H10,Hl,Hm), C02A(H11,Hn,Ho),
 C02B(H02d,H02e,H02f), C02C(H12,Hp,Hq), C02D(H02g,H02h,H02i), C02E(H13,Hr,Hs),
 C02F(H02j,H02k,H02l), C02G(H02m,H02n,H02o), C02H(H02p,H02q,H02r), C02I(H02s,
 H02t,H02u)
;
_olex2_submission_special_instructions 'No special instructions were received'