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_7063894
_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         'C29 H20 Cl2 N4 Zn, C H2 Cl2'
_chemical_formula_sum            'C30 H22 Cl4 N4 Zn'
_chemical_formula_weight         645.68
_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             2025-01-10
_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                 100.723(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7455(14)
_cell_length_b                   11.5943(12)
_cell_length_c                   18.7396(19)
_cell_measurement_reflns_used    8967
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      72.23
_cell_measurement_theta_min      4.51
_cell_volume                     2934.4(5)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25583
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.439
_diffrn_reflns_theta_min         4.507
_exptl_absorpt_coefficient_mu    4.724
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.7638.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0813P)^2^+3.6260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4126
_reflns_number_total             5749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01560j2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7063894--7063895.cif.'
_cod_database_code               7063894
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.501
_shelx_estimated_absorpt_t_min   0.423
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim Cl3A \\sim Cl4A \\sim C30: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3.8A
3. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(H30A)=Sof(H30B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30(H30C,H30D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
;
_shelx_res_checksum              66126
_olex2_submission_special_instructions 'No special instructions were received'