Zinc complexes bearing BIAN ligands as efficient catalysts for the formation of cyclic carbonates from CO2 and epoxides
Zakrzewska, Małgorzata E.; André, Paulo J. L.; Gomes, Clara S. B.; Nunes, Ana V. M.; Rosa, Vitor; New Journal of Chemistry 47 (2023) 6551–6562; doi:10.1039/D2NJ05621F

data_7062184
_publ_section_title
;
 Zinc complexes bearing BIAN ligands as efficient catalysts for the
 formation of cyclic carbonates from CO2 and epoxides
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6551
_journal_page_last               6562
_journal_paper_doi               10.1039/D2NJ05621F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C30 H28 Cl2 N2 Zn, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C30.25 H28.5 Cl2.5 N2 Zn'
_chemical_formula_weight         574.04
_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
;
2022-02-05 deposited with the CCDC.	2023-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                67.086(2)
_cell_angle_beta                 73.144(3)
_cell_angle_gamma                77.191(2)
_cell_formula_units_Z            8
_cell_length_a                   13.1883(9)
_cell_length_b                   22.0110(12)
_cell_length_c                   22.1140(14)
_cell_measurement_reflns_used    9150
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      2.31
_cell_volume                     5615.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP and Mercury'
_computing_publication_material  'enCIFer and WinGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon II)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            344923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.400
_diffrn_reflns_theta_min         2.111
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       prism
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.164
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         54395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27248
_reflns_number_total             54395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05621f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 7062184--7062186.cif.

2025-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C121 H114 Cl10 N8 Zn4'
_cod_original_formula_weight         2296.18
_cod_original_formula_moiety         '4(C30 H28 Cl2 N2 Zn), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_database_code               7062184
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.805
_shelx_res_checksum              41912
_shelx_fab_checksum              76011