Synthesis, structure, magnetic properties and thermal behaviour of Ba–MII (MII = Mn, Co, Cu, and Zn) allylmalonates
Zorina-Tikhonova, Ekaterina N.; Matyukhina, Anna K.; Chistyakov, Aleksandr S.; Vologzhanina, Anna V.; Korlyukov, Alexander A.; Gogoleva, Natalia V.; Novikova, Veronika A.; Belova, Ekaterina V.; Ugolkova, Elena A.; Starikova, Alyona A.; Korchagin, Denis V.; Babeshkin, Konstantin A.; Efimov, Nikolay N.; Kiskin, Mikhail A.; Eremenko, Igor L.; New Journal of Chemistry 46 (2022) 21245–21256; doi:10.1039/D2NJ03751C

data_7062022
_publ_section_title
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 Synthesis, structure, magnetic properties and thermal behaviour of
 Ba--MII (MII = Mn, Co, Cu, and Zn) allylmalonates
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21245
_journal_page_last               21256
_journal_paper_doi               10.1039/D2NJ03751C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C12 H18 Ba O11 Zn'
_chemical_formula_sum            'C12 H18 Ba O11 Zn'
_chemical_formula_weight         540.97
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.7462(7)
_cell_length_b                   24.7462(7)
_cell_length_c                   14.3059(9)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.45
_cell_measurement_theta_min      2.37
_cell_volume                     7586.9(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.720
_diffrn_reflns_theta_min         1.646
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_T_max  0.3406
_exptl_absorpt_correction_T_min  0.2276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1577 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.6682.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       prism
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.281
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4691
_reflns_number_total             6090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03751c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7062021--7062024.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7062022
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.548
_shelx_estimated_absorpt_t_min   0.305
_olex2_refinement_description
;
1. Others
 Fixed Sof: H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C8(0.5) H8(0.5)
 C10(0.5) H10C(0.5) H10D(0.5) C11(0.5) H11(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 C6A(0.5) H6AA(0.5) H6AB(0.5) C8A(0.5) H8A(0.5) C10A(0.5) H10E(0.5) H10F(0.5)
 C11A(0.5) H11C(0.5) C12A(0.5) H12C(0.5) H12D(0.5)
 Fixed Uiso: H9A(0.024) H9B(0.024) H10A(0.03) H10B(0.03) H11A(0.024)
 H11B(0.024) H2(0.035) H4A(0.049) H4B(0.049) H5A(0.069) H5B(0.069) H6A(0.082)
 H6B(0.082) H8(0.011) H10C(0.017) H10D(0.017) H11(0.028) H12A(0.048)
 H12B(0.048) H6AA(0.082) H6AB(0.082) H8A(0.018) H10E(0.027) H10F(0.027)
 H11C(0.034) H12C(0.066) H12D(0.066)
 Fixed X: Zn1(0.1667) Zn2(0.5) H9A(0.1489) H9B(0.1717) H10A(0.3826)
 H10B(0.4109) H11A(0.6048) H11B(0.5639) H2(0.2391) H4A(0.3233) H4B(0.2835)
 H5A(0.2149) H5B(0.2728) H6A(0.3049) H6B(0.2429) H8(0.5618) H10C(0.545)
 H10D(0.5462) H11(0.6521) H12A(0.6511) H12B(0.7118) H6AA(0.1895) H6AB(0.2014)
 H8A(0.5202) H10E(0.5535) H10F(0.5742) H11C(0.6602) H12C(0.6436) H12D(0.7064)
 Fixed Y: Zn1(0.3333) Zn2(0.5) H9A(0.4193) H9B(0.4049) H10A(0.3039)
 H10B(0.3748) H11A(0.5086) H11B(0.4835) H2(0.4617) H4A(0.523) H4B(0.4826)
 H5A(0.5213) H5B(0.5719) H6A(0.6141) H6B(0.6094) H8(0.442) H10C(0.4115)
 H10D(0.366) H11(0.48) H12A(0.3873) H12B(0.4489) H6AA(0.5096) H6AB(0.5705)
 H8A(0.4276) H10E(0.3732) H10F(0.4262) H11C(0.4957) H12C(0.3801) H12D(0.4487)
 Fixed Z: Zn1(0.3333) Zn2(0.5) H9A(0.2871) H9B(0.2098) H10A(0.3846)
 H10B(0.4037) H11A(0.4675) H11B(0.3887) H2(0.4203) H4A(0.5164) H4B(0.604)
 H5A(0.5872) H5B(0.5976) H6A(0.4905) H6B(0.5411) H8(0.5995) H10C(0.7942)
 H10D(0.7159) H11(0.7752) H12A(0.6709) H12B(0.7159) H6AA(0.47) H6AB(0.5325)
 H8A(0.7676) H10E(0.6668) H10F(0.5889) H11C(0.6909) H12C(0.7449) H12D(0.7607)
;
_shelx_res_checksum              67071
_olex2_submission_special_instructions 'No special instructions were received'