Bimetallic scorpionate-based helical organoaluminum complexes for efficient carbon dioxide fixation into a variety of cyclic carbonates
Navarro, Marta; Sánchez-Barba, Luis F.; Garcés, Andrés; Fernández-Baeza, Juan; Fernández, Israel; Lara-Sánchez, Agustín; Rodríguez, Ana M.; Catalysis Science & Technology 10 (2020) 3265–3278; doi:10.1039/D0CY00593B

data_1557863
_publ_section_title
;
 Bimetallic scorpionate-based helical organoaluminum complexes for
 efficient carbon dioxide fixation into a variety of cyclic carbonates
;
_journal_issue                   10
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              3265
_journal_page_last               3278
_journal_paper_doi               10.1039/D0CY00593B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C30 H40 Al2 N6, 0.5(C7 H8)'
_chemical_formula_sum            'C33.5 H44 Al2 N6'
_chemical_formula_weight         584.70
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.3250(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.637(3)
_cell_length_b                   9.3840(19)
_cell_length_c                   26.354(4)
_cell_measurement_reflns_used    835
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      16.287
_cell_measurement_theta_min      2.213
_cell_volume                     3760.4(11)
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'area detector, APEX'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1626
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17044
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.339
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0084(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.0827
_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^)+(0.1308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2554
_reflns_number_total             6577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy00593b3.cif
_cod_data_source_block           8
_cod_depositor_comments
;Adding full bibliography for 1557862--1557863.cif.

 Adding full bibliography for 1557862--1557863.cif.
;
_cod_original_cell_volume        3760.4(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33.50 H44 Al2 N6'
_cod_database_code               1557863
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-4
_shelx_res_checksum              75285