Heterobimetallic complexes composed of bismuth and lithium carboxylates as polyurethane catalysts ‒ alternatives to organotin compounds
Levent, Emre; Sala, Oliver; Wilm, Lukas F. B.; Löwe, Pawel; Dielmann, Fabian; Green Chemistry 23 (2021) 2747–2755; doi:10.1039/D1GC00446H

data_7242526
_publ_section_title
;
 Heterobimetallic complexes composed of bismuth and lithium carboxylates
 as polyurethane catalysts -- alternatives to organotin compounds
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              2747
_journal_page_last               2755
_journal_paper_doi               10.1039/D1GC00446H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C34 H41 Bi O7, C4 H8 O'
_chemical_formula_sum            'C38 H49 Bi O8'
_chemical_formula_weight         842.75
_chemical_name_systematic        'Bismuth 2-phenylisobutyrate'
_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     dual
_audit_creation_date             2020-03-12
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.319(3)
_cell_angle_beta                 105.558(2)
_cell_angle_gamma                107.521(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5878(6)
_cell_length_b                   12.6544(6)
_cell_length_c                   13.1098(6)
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.65
_cell_volume                     1763.44(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         1.754
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.050
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1065 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.6618.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.089
_refine_diff_density_max         2.913
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0427P)^2^+3.0049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7598
_reflns_number_total             8719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc00446h2.cif
_cod_data_source_block           p1_a
_cod_depositor_comments
'Adding full bibliography for 7242526--7242531.cif.'
_cod_original_cell_volume        1763.44(15)
_cod_database_code               7242526
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.662
_shelx_estimated_absorpt_t_min   0.307
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B), C31(H31A,H31B), C38(H38A,
 H38B), C32(H32A,H32B), C37(H37A,H37B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C30(H30), C28(H28), C26(H26), C10(H10), C21(H21), C27(H27),
 C9(H9), C11(H11), C20(H20), C29(H29), C19(H19), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C),
 C24(H24A,H24B,H24C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              67590
_olex2_date_sample_data_collection 2020-03-12
_olex2_date_sample_submission    2020-03-10
_olex2_submission_original_sample_id EL049
_olex2_submission_special_instructions 'No special instructions were received'