Activation of cyclopentadiene derivatives by an α-diimine-ligated Mg-Mg-bonded compound.
Qu, Yao; Xi, Zhixian; Sun, Zhenzhou; Yang, Li; Liu, Rui; Dong, Ben; Wu, Biao; Yang, Xiao-Juan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10065–10069; doi:10.1039/d4dt01038h

data_7716304
_publ_section_title
;
 Activation of cyclopentadiene derivatives by an &#x3b1;-diimine-ligated
 Mg-Mg-bonded compound.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10065
_journal_page_last               10069
_journal_paper_doi               10.1039/d4dt01038h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H59 Mg N2 O'
_chemical_formula_sum            'C40 H59 Mg N2 O'
_chemical_formula_weight         608.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-26 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.6760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.8860(13)
_cell_length_b                   10.3660(3)
_cell_length_c                   17.4312(6)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.29
_cell_volume                     7341.1(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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_temperature      180.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         2.288
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0963 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
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    1.101
_exptl_crystal_description       plate
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+5.9470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5463
_reflns_number_total             9173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01038h2.cif
_cod_data_source_block           01
_cod_depositor_comments
'Adding full bibliography for 7716304--7716306.cif.'
_cod_database_code               7716304
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.973
_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. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C40(H40), C33(H33), C7(H7), C10(H10), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C32(H32), C30(H30), C31(H31), C16(H16), C15(H15), C20(H20),
 C19(H19), C14(H14), C18(H18)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C),
 C12(H12A,H12B,H12C), C34(H34A,H34B,H34C), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C),
  C35(H35A,H35B,H35C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_shelx_res_checksum              82147
_olex2_submission_special_instructions 'No special instructions were received'