Hydroamination of isocyanates and isothiocyanates by alkaline earth metal initiators supported by a bulky iminopyrrolyl ligand
Bano, Kulsum; Anga, Srinivas; Jain, Archana; Nayek, Hari Pada; Panda, Tarun K.; New Journal of Chemistry 44 (2020) 9419–9428; doi:10.1039/D0NJ01509A

data_7059585
_publ_section_title
;
 Hydroamination of isocyanates and isothiocyanates by alkaline earth metal
 initiators supported by a bulky iminopyrrolyl ligand
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9419
_journal_page_last               9428
_journal_paper_doi               10.1039/D0NJ01509A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C44 H50 Ca I N3 O3'
_chemical_formula_sum            'C44 H50 Ca I N3 O3'
_chemical_formula_weight         835.85
_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
_audit_update_record
;
2020-05-03 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                78.441(5)
_cell_angle_beta                 81.825(5)
_cell_angle_gamma                77.913(5)
_cell_formula_units_Z            2
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_cell_length_b                   10.8464(7)
_cell_length_c                   19.8519(11)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.9372
_cell_measurement_theta_min      4.2316
_cell_volume                     2009.3(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
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'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.072
_diffrn_reflns_theta_min         4.235
_exptl_absorpt_coefficient_mu    7.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75449
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.571
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0583P)^2^+2.5035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6324
_reflns_number_total             7554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01509a2.cif
_cod_data_source_block           exp_2
_cod_depositor_comments
;Adding full bibliography for 7059585--7059589.cif.

 Adding full bibliography for 7059585--7059589.cif.
;
_cod_database_code               7059585
_shelx_shelxl_version_number     2018/3
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