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_4131784
_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            'C59 H55 B F15 Mg N6 O2 Si3'
_chemical_formula_weight         1284.48
_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                88.6127(5)
_cell_angle_beta                 86.0449(5)
_cell_angle_gamma                61.5619(4)
_cell_formula_units_Z            2
_cell_length_a                   14.8468(5)
_cell_length_b                   14.9675(5)
_cell_length_c                   15.1550(5)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.69
_cell_volume                     2954.16(17)
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         30.589
_diffrn_reflns_theta_min         1.347
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
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_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0539
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_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^)+(0.0545P)^2^+0.9059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             18068
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mgobs10
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_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              72974
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