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_7242530
_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         '2(C52 H58 Bi Li2 N O10), C2 H3 N'
_chemical_formula_sum            'C106 H119 Bi2 Li4 N3 O20'
_chemical_formula_weight         2200.75
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-01-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.989(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0601(12)
_cell_length_b                   18.8535(9)
_cell_length_c                   22.3563(12)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.35
_cell_volume                     10127.4(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0756
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            171165
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.613
_diffrn_reflns_theta_min         1.373
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.2454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1634 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.3290. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.581
_exptl_crystal_size_min          0.574
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         28447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+4.8962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24427
_reflns_number_total             28447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc00446h2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 7242526--7242531.cif.'
_cod_database_code               7242530
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.236
_shelx_estimated_absorpt_t_min   0.225
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C104(H10A,H10B,H10C)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C78(H78), C79(H79), C80(H80),
 C81(H81), C82(H82), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C98(H98),
  C99(H99), C100(H100), C101(H101), C102(H102)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C105(H10D,H10E,H10F)
;
_shelx_res_checksum              86946
_olex2_date_sample_data_collection 2017-12-14
_olex2_date_sample_submission    2017-12-14
_olex2_submission_original_sample_id el171214
_olex2_submission_special_instructions 'No special instructions were received'