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_7242529
_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         'C64 H116 Bi2 Li4 N2 O20'
_chemical_formula_sum            'C64 H116 Bi2 Li4 N2 O20'
_chemical_formula_weight         1679.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3713(2)
_cell_length_b                   17.9791(2)
_cell_length_c                   15.3608(2)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.032
_cell_measurement_theta_min      2.285
_cell_volume                     3965.17(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.101
_diffrn_reflns_theta_min         1.745
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.494
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
wR2(int) was 0.0843 before and 0.0387 after correction.
The Ratio of minimum to maximum transmission is 0.7334.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11639
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+2.2564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10514
_reflns_number_total             11639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc00446h2.cif
_cod_data_source_block           p21n_a
_cod_depositor_comments
'Adding full bibliography for 7242526--7242531.cif.'
_cod_database_code               7242529
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3A(0.067) H3B(0.067) H3C(0.067) H4A(0.068) H4B(0.068) H4C(0.068)
 H5A(0.041) H5B(0.041) H6A(0.075) H6B(0.075) H6C(0.075) H9A(0.07) H9B(0.07)
 H9C(0.07) H10A(0.075) H10B(0.075) H10C(0.075) H11A(0.033) H11B(0.033)
 H12A(0.059) H12B(0.059) H12C(0.059) H15A(0.1) H15B(0.1) H15C(0.1) H16A(0.102)
 H16B(0.102) H16C(0.102) H17A(0.043) H17B(0.043) H18A(0.08) H18B(0.08)
 H18C(0.08) H21A(0.074) H21B(0.074) H21C(0.074) H22A(0.069) H22B(0.069)
 H22C(0.069) H23A(0.042) H23B(0.042) H24D(0.078) H24E(0.078) H24F(0.078)
 H24A(0.078) H24B(0.078) H24C(0.078) H27A(0.056) H27B(0.056) H27C(0.056)
 H27D(0.056) H27E(0.056) H27F(0.056) H28A(0.044) H28B(0.044) H28C(0.044)
 H29A(0.036) H29B(0.036) H30A(0.074) H30B(0.074) H30C(0.074) H32A(0.103)
 H32B(0.103) H32C(0.103) H15D(0.036) H15E(0.036) H16D(0.048) H16E(0.048)
 H16F(0.048) H12D(0.079) H12E(0.079) H12F(0.079) H17C(0.052) H17D(0.052)
 H17E(0.052) H22D(0.116) H22E(0.116) H22F(0.116) H21D(0.093) H21E(0.093)
 H20A(0.113) H20B(0.113) H20C(0.113) H5AA(0.039) H5AB(0.039) H4AA(0.058)
 H4AB(0.058) H4AC(0.058) H3AA(0.058) H3AB(0.058) H3AC(0.058) H6AA(0.063)
 H6AB(0.063) H6AC(0.063) H11C(0.04) H11D(0.04) H10D(0.054) H10E(0.054)
 H10F(0.054) H9AA(0.053) H9AB(0.053) H9AC(0.053)
 Fixed X: H3A(0.6381) H3B(0.6088) H3C(0.5985) H4A(0.5227) H4B(0.4698)
 H4C(0.4137) H5A(0.4432) H5B(0.4306) H6A(0.3066) H6B(0.2853) H6C(0.3193)
 H9A(0.2643) H9B(0.302) H9C(0.3187) H10A(0.4599) H10B(0.3932) H10C(0.3493)
 H11A(0.4704) H11B(0.4845) H12A(0.6274) H12B(0.5853) H12C(0.5997) H15A(0.1635)
 H15B(0.061) H15C(0.1467) H16A(0.029) H16B(0.1153) H16C(0.1139) H17A(0.1454)
 H17B(0.0466) H18A(0.1183) H18B(0.2032) H18C(0.1015) H21A(0.1061) H21B(0.1961)
 H21C(0.1916) H22A(0.2004) H22B(0.2221) H22C(0.1209) H23A(0.1236) H23B(0.2087)
 H24D(0.2657) H24E(0.1773) H24F(0.2803) H24A(0.3086) H24B(0.2221) H24C(0.2236)
 H27A(0.4421) H27B(0.4693) H27C(0.3945) H27D(0.4236) H27E(0.5023) H27F(0.4047)
 H28A(0.6097) H28B(0.6724) H28C(0.637) H29A(0.5606) H29B(0.4849) H30A(0.6057)
 H30B(0.6209) H30C(0.6808) H32A(0.0463) H32B(0.0806) H32C(0.1194) H15D(0.4377)
 H15E(0.5164) H16D(0.6331) H16E(0.6976) H16F(0.6736) H12D(0.1263) H12E(0.2035)
 H12F(0.1005) H17C(0.6374) H17D(0.5373) H17E(0.6208) H22D(0.1723) H22E(0.2692)
 H22F(0.1733) H21D(0.2332) H21E(0.1328) H20A(0.1735) H20B(0.1199) H20C(0.212)
 H5AA(0.4676) H5AB(0.457) H4AA(0.3069) H4AB(0.2842) H4AC(0.2557) H3AA(0.3383)
 H3AB(0.3794) H3AC(0.4483) H6AA(0.6117) H6AB(0.5868) H6AC(0.5733) H11C(0.0398)
 H11D(0.1205) H10D(0.1532) H10E(0.0533) H10F(0.1305) H9AA(0.1641) H9AB(0.073)
 H9AC(0.1718)
 Fixed Y: H3A(0.3488) H3B(0.4347) H3C(0.3874) H4A(0.2515) H4B(0.2874)
 H4C(0.2692) H5A(0.4717) H5B(0.4233) H6A(0.3581) H6B(0.4454) H6C(0.4065)
 H9A(0.1475) H9B(0.0644) H9C(0.1249) H10A(0.1454) H10B(0.0751) H10C(0.1564)
 H11A(0.0386) H11B(0.0993) H12A(0.074) H12B(0.0987) H12C(0.159) H15A(0.2661)
 H15B(0.2868) H15C(0.2882) H16A(0.4287) H16B(0.4848) H16C(0.4212) H17A(0.3553)
 H17B(0.3846) H18A(0.4715) H18B(0.4789) H18C(0.5067) H21A(0.631) H21B(0.5933)
 H21C(0.6817) H22A(0.7353) H22B(0.6835) H22C(0.6823) H23A(0.546) H23B(0.5099)
 H24D(0.4831) H24E(0.524) H24F(0.5502) H24A(0.5319) H24B(0.4815) H24C(0.5683)
 H27A(0.4389) H27B(0.3564) H27C(0.3688) H27D(0.4264) H27E(0.4096) H27F(0.3667)
 H28A(0.4656) H28B(0.4162) H28C(0.3823) H29A(0.2743) H29B(0.2893) H30A(0.3271)
 H30B(0.2433) H30C(0.3093) H32A(0.3015) H32B(0.3805) H32C(0.3054) H15D(0.308)
 H15E(0.2913) H16D(0.4305) H16E(0.4018) H16F(0.3476) H12D(0.5395) H12E(0.5447)
 H12F(0.5754) H17C(0.317) H17D(0.2791) H17E(0.2571) H22D(0.7004) H22E(0.7304)
 H22F(0.7664) H21D(0.6784) H21E(0.6518) H20A(0.5831) H20B(0.5392) H20C(0.5045)
 H5AA(0.2763) H5AB(0.3262) H4AA(0.2864) H4AB(0.3301) H4AC(0.3654) H3AA(0.4797)
 H3AB(0.4494) H3AC(0.4806) H6AA(0.3245) H6AB(0.3519) H6AC(0.407) H11C(0.4547)
 H11D(0.458) H10D(0.2796) H10E(0.3177) H10F(0.3264) H9AA(0.4375) H9AB(0.3882)
 H9AC(0.3487)
 Fixed Z: H3A(0.0899) H3B(0.0901) H3C(0.002) H4A(0.0721) H4B(-0.0116)
 H4C(0.0736) H5A(0.0721) H5B(-0.0149) H6A(0.0457) H6B(0.0434) H6C(0.1329)
 H9A(0.4433) H9B(0.4326) H9C(0.3585) H10A(0.5956) H10B(0.5789) H10C(0.5875)
 H11A(0.4411) H11B(0.3669) H12A(0.441) H12B(0.5313) H12C(0.4565) H15A(0.3652)
 H15B(0.394) H15C(0.4642) H16A(0.4321) H16B(0.4296) H16C(0.5025) H17A(0.2493)
 H17B(0.2786) H18A(0.1883) H18B(0.2587) H18C(0.2819) H21A(0.5381) H21B(0.4989)
 H21C(0.5106) H22A(0.6588) H22B(0.742) H22C(0.6941) H23A(0.6686) H23B(0.6199)
 H24D(0.7319) H24E(0.77) H24F(0.7996) H24A(0.7451) H24B(0.7706) H24C(0.7938)
 H27A(0.7965) H27B(0.8273) H27C(0.7484) H27D(0.7394) H27E(0.8138) H27F(0.8138)
 H28A(0.7801) H28B(0.7187) H28C(0.8078) H29A(0.7284) H29B(0.6512) H30A(0.5599)
 H30B(0.5928) H30C(0.6371) H32A(0.7125) H32B(0.7497) H32C(0.7939) H15D(0.6882)
 H15E(0.7625) H16D(0.752) H16E(0.6766) H16F(0.7551) H12D(0.2949) H12E(0.373)
 H12F(0.3861) H17C(0.5635) H17D(0.5708) H17E(0.6383) H22D(0.57) H22E(0.6116)
 H22F(0.64) H21D(0.7533) H21E(0.715) H20A(0.5489) H20B(0.6222) H20C(0.5836)
 H5AA(0.0694) H5AB(-0.0166) H4AA(0.1077) H4AB(0.0186) H4AC(0.1093) H3AA(0.0751)
 H3AB(-0.0133) H3AC(0.0629) H6AA(0.0292) H6AB(0.1246) H6AC(0.0432) H11C(0.3795)
 H11D(0.4544) H10D(0.37) H10E(0.3774) H10F(0.455) H9AA(0.2238) H9AB(0.2364)
 H9AC(0.2267)
;
_shelx_res_checksum              50227