Acyclic 1,2-Dimagnesioethanes/-ethene Derived from Magnesium(I) Compounds: Multipurpose Reagents for Organometallic Synthesis
Jones, Cameron; Dange, Deepak; Gair, Andrew; Jones, Dafydd; Juckel, Martin; Aldridge, Simon; Chemical Science  (2019) –; doi:10.1039/C9SC00200F

data_1550549
_publ_section_title
;
 Acyclic 1,2-Dimagnesioethanes/-ethene Derived from Magnesium(I)
 Compounds: Multipurpose Reagents for Organometallic Synthesis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00200F
_journal_year                    2019
_chemical_formula_sum            'C72 H100 B2 N6 Si2 Zn2'
_chemical_formula_weight         1258.11
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                92.950(2)
_cell_angle_beta                 90.257(2)
_cell_angle_gamma                108.0410(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9999(4)
_cell_length_b                   12.4537(5)
_cell_length_c                   13.2073(5)
_cell_measurement_reflns_used    6842
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      3.09
_cell_volume                     1717.63(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22529
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.239
_diffrn_reflns_theta_min         3.090
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0276P)^2^+1.2004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5253
_reflns_number_total             6842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00200f2.cif
_cod_data_source_block           Cj1329
_cod_database_code               1550549
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              79551