Magnesium-catalysed hydroboration of isonitriles
Catherine Weetman; Michael S. Hill; Mary F. Mahon; Chem.Commun. 51 (2015) 14477–; doi:10.1039/C5cc05708F

data_7117809
_publ_section_title
;
 Magnesium-catalysed hydroboration of isonitriles
;
_journal_name_full               Chem.Commun.
_journal_page_first              14477
_journal_paper_doi               10.1039/C5cc05708F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C74.1 H109.2 Mg2 N6'
_chemical_formula_weight         1132.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Aug 08 13:46:46 2014'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_audit_update_record
;
2015-07-27 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 99.765(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.9579(8)
_cell_length_b                   19.7413(9)
_cell_length_c                   18.7107(8)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.5580
_cell_measurement_theta_min      4.4680
_cell_volume                     6901.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1438
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50997
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.2768
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2479
_exptl_crystal_size_max          0.3233
_exptl_crystal_size_mid          0.0873
_exptl_crystal_size_min          0.0650
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         12177
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+2.3285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2414
_reflns_number_gt                8151
_reflns_number_total             12177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05708f2.cif
_cod_data_source_block           s14msh3
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C74.10 H109.20 Mg2 N6'
_cod_database_code               7117809