Non-precious metal carbamates as catalysts for the aziridine/CO<sub>2</sub> coupling reaction under mild conditions.
Bresciani, Giulio; Zacchini, Stefano; Marchetti, Fabio; Pampaloni, Guido; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5351–5359; doi:10.1039/d1dt00525a

data_7706896
_publ_section_title
;
 Non-precious metal carbamates as catalysts for the
 aziridine/CO<sub>2</sub> coupling reaction under mild conditions.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5351
_journal_page_last               5359
_journal_paper_doi               10.1039/d1dt00525a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C10 H20 Cl3 N2 Nb O4'
_chemical_formula_weight         431.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.886(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3038(15)
_cell_length_b                   16.5965(16)
_cell_length_c                   13.8932(14)
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.632
_cell_measurement_theta_min      2.4545
_cell_volume                     3528.3(6)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.331
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1465 (selected reflections only, before parameter refinement)
 R(int) =  0.0588 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+2.1840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8323
_reflns_number_total             9373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00525a2.cif
_cod_data_source_block           NbCl3
_cod_depositor_comments
'Adding full bibliography for 7706896--7706897.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706896
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              7277
_shelx_hkl_checksum              17616