Zn–N3 complexes for the cycloaddition of epoxides with CO2 at atmospheric pressure
Li, Mengmeng; Du, Zhi-Hong; Bo, Chunbo; Li, Min; Chen, Fei; Liu, Ning; New Journal of Chemistry 49 (2025) 13125–13135; doi:10.1039/D5NJ01560J

data_7063895
_publ_section_title
;
 Zn--N3 complexes for the cycloaddition of epoxides with CO2 at
 atmospheric pressure
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13125
_journal_page_last               13135
_journal_paper_doi               10.1039/D5NJ01560J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C17 H12 Cl2 N4 Zn'
_chemical_formula_sum            'C17 H12 Cl2 N4 Zn'
_chemical_formula_weight         408.58
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-03-17 deposited with the CCDC.	2025-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.713(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2951(12)
_cell_length_b                   8.8320(8)
_cell_length_c                   16.7065(16)
_cell_measurement_reflns_used    3339
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.45
_cell_volume                     1658.3(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.1623
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4164
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.746
_diffrn_reflns_theta_min         2.450
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 31377 reflections, Rint = 0.2049
 (8469 with I > 3sig(I), Rint = 0.0898)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.967
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.1400
_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^)+(0.0001P)^2^+37.5077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.3072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2763
_reflns_number_total             4164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01560j2.cif
_cod_data_source_block           20241204_lmm_0m_5
_cod_depositor_comments
'Adding full bibliography for 7063894--7063895.cif.'
_cod_database_code               7063895
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.749
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.887(4)
 0.113(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16)
;
_shelx_res_checksum              90924
_olex2_submission_special_instructions 'No special instructions were received'