Zinc Hydride Catalyzed Hydrofuntionalization of Ketones.
Sahoo, Rajata Kumar; Mahato, Mamata; Jana, Achintya; Nembenna, Sharanappa; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c01285

data_4038713
_publ_section_title
;
 Zinc Hydride Catalyzed Hydrofuntionalization of Ketones.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01285
_journal_year                    2020
_chemical_formula_sum            'C84 H108 I2 N10 Zn2'
_chemical_formula_weight         1642.34
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                107.173(2)
_cell_angle_beta                 100.8440(10)
_cell_angle_gamma                90.3100(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5467(2)
_cell_length_b                   15.2671(3)
_cell_length_c                   19.7699(3)
_cell_measurement_reflns_used    13788
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.435
_cell_measurement_theta_min      3.247
_cell_volume                     3828.64(12)
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52497
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.435
_diffrn_reflns_theta_min         3.247
_exptl_absorpt_coefficient_mu    7.487
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.656
_refine_diff_density_min         -2.764
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.697
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13788
_refine_ls_number_restraints     625
_refine_ls_restrained_S_all      1.692
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.1297
_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^)+(0.1000P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3321
_refine_ls_wR_factor_ref         0.3376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11738
_reflns_number_total             13788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01285_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4038713
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              38272
_shelx_hkl_checksum              41715