Guanidinium iodide salts as single component catalysts for CO2 to epoxide fixation
Mesías-Salazar, Ángela; Rojas, René S.; Carrillo-Hermosilla, Fernando; Martínez, Javier; Antiñolo, Antonio; Trofymchuk, Oleksandra S.; Nachtigall, Fabiane M.; Santos, Leonardo S.; Daniliuc, Constantin G.; New Journal of Chemistry 48 (2024) 105–111; doi:10.1039/D3NJ03959E

data_7062881
_publ_section_title
;
 Guanidinium iodide salts as single component catalysts for CO2 to epoxide
 fixation
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              105
_journal_page_last               111
_journal_paper_doi               10.1039/D3NJ03959E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C20 H38 I2 N6'
_chemical_formula_weight         616.36
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2023-06-05 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4678(8)
_cell_length_b                   28.4678(8)
_cell_length_c                   6.3147(2)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      69.9883
_cell_measurement_theta_min      4.3929
_cell_volume                     5117.5(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            36089
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.10
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    19.425
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0253P)^2^+10.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                2256
_reflns_number_total             2425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03959e2.cif
_cod_data_source_block           dan9579_1e
_cod_depositor_comments
'Adding full bibliography for 7062881--7062882.cif.'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7062881
_shelx_res_checksum              72158