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_7706897
_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 Br2.06 Cl0.94 N2 Nb O4'
_chemical_formula_weight         522.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.837(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4915(14)
_cell_length_b                   12.296(2)
_cell_length_c                   9.6832(18)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5215
_cell_measurement_theta_min      2.686
_cell_volume                     887.3(3)
_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 1.001
_diffrn_measured_fraction_theta_max 1.000
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 1.001
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8480
_diffrn_reflns_point_group_measured_fraction_full 1.001
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.458
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3266
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1619 (selected reflections only, before parameter refinement)
 R(int) =  0.0726 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       prism
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    1.001
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3032
_reflns_number_total             3474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00525a2.cif
_cod_data_source_block           NbBr3
_cod_depositor_comments
'Adding full bibliography for 7706896--7706897.cif.'
_cod_original_cell_volume        887.4(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706897
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.560
_shelx_res_checksum              13363
_shelx_hkl_checksum              653