Very Efficient Organo-Zinc Scorpionates for the CO2 Fixation into a Variety of Cyclic Carbonates: Synthesis, Coordination Ability and Catalytic Studies
Navarro, Marta; Garcés Osado, Andrés; SÁNCHEZ-BARBA MERLO, LUIS FERNANDO; Gonzalez-Lizana, David; Lara, Agustin; Dalton Transactions  (2023) –; doi:10.1039/D3DT00510K

data_7712706
_publ_section_title
;
 Very Efficient Organo-Zinc Scorpionates for the CO2 Fixation into a
 Variety of Cyclic Carbonates: Synthesis, Coordination Ability and
 Catalytic Studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00510K
_journal_year                    2023
_chemical_formula_sum            'C38 H48 F6 N6'
_chemical_formula_weight         702.82
_chemical_name_common            LUISFER71_150K
_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   mixed
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1396(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5588(6)
_cell_length_b                   13.0726(4)
_cell_length_c                   27.5796(8)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      26.3351
_cell_measurement_theta_min      2.6254
_cell_volume                     7728.2(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            98078
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.68
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         14133
_refine_ls_number_restraints     938
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+4.7728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                11582
_reflns_number_total             14133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00510k2.cif
_cod_data_source_block           03642
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7712706
_shelx_res_checksum              67452