Highly selective solvent free catalysis of CO2 and CS2 fixation under mild conditions using electronically varied zinc complexes
Barman, Souvik; Bag, Jayanta; Das, Dhiraj; Pal, Kuntal; New Journal of Chemistry 47 (2023) 20952–20965; doi:10.1039/D3NJ04231F

data_7062834
_publ_section_title
;
 Highly selective solvent free catalysis of CO2 and CS2 fixation under
 mild conditions using electronically varied zinc complexes
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20952
_journal_page_last               20965
_journal_paper_doi               10.1039/D3NJ04231F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C17 H12 N6 O3'
_chemical_formula_sum            'C17 H12 N6 O3'
_chemical_formula_weight         348.33
_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
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2g32th
_audit_creation_date             2023-10-12
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                85.324(9)
_cell_angle_beta                 81.659(9)
_cell_angle_gamma                84.984(9)
_cell_formula_units_Z            2
_cell_length_a                   7.042(3)
_cell_length_b                   9.685(4)
_cell_length_c                   12.244(6)
_cell_measurement_reflns_used    1604
_cell_measurement_temperature    296.0(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      2.93
_cell_volume                     821.1(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14070
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         1.685
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5278
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1125 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.7083.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0560P)^2^+0.6516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1388
_reflns_number_total             2879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04231f2.cif
_cod_data_source_block           H2LNO2
_cod_depositor_comments
'Adding full bibliography for 7062834--7062837.cif.'
_cod_database_code               7062834
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
1.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C5(H5), C3(H3), C2(H2A), C17(H17), C16(H16), C14(H14), C15(H15)
1.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              10038
_olex2_submission_special_instructions 'No special instructions were received'