Zinc and Magnesium Catalysts for the Hydrosilylation of Carbon Dioxide.
Rauch, Michael; Parkin, Gerard; Journal of the American Chemical Society 139 (2017) 18162–18165; doi:10.1021/jacs.7b10776

data_4131785
_publ_section_title
;
 Zinc and Magnesium Catalysts for the Hydrosilylation of Carbon Dioxide.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18162
_journal_page_last               18165
_journal_paper_doi               10.1021/jacs.7b10776
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C49 H64 N6 Si3 Zn'
_chemical_formula_weight         886.70
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                113.9380(13)
_cell_angle_beta                 101.5202(15)
_cell_angle_gamma                104.5361(15)
_cell_formula_units_Z            2
_cell_length_a                   10.7246(11)
_cell_length_b                   16.4283(17)
_cell_length_c                   16.4561(17)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.50
_cell_volume                     2411.5(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39309
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_min         1.440
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         14786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0443P)^2^+0.7207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12802
_reflns_number_total             14786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10776_si_007.cif
_cod_data_source_block           znhs10
_cod_database_code               4131785
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              65688
_shelx_hkl_checksum              85049