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_7062023
_publ_section_title
;
 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 Co O11'
_chemical_formula_sum            'C12 H18 Ba Co O11'
_chemical_formula_weight         534.53
_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                   24.7322(11)
_cell_length_b                   24.7322(11)
_cell_length_c                   14.3209(7)
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.37
_cell_volume                     7586.2(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      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.653
_diffrn_reflns_theta_min         1.647
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.361
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8011.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_description       prism
_exptl_crystal_F_000             4698
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0170P)^2^+74.2890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4596
_reflns_number_total             5191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03751c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062021--7062024.cif.'
_cod_original_cell_volume        7586.2(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7062023
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.568
_shelx_estimated_absorpt_t_min   0.377
_olex2_refinement_description
;
1. Others
 Fixed Sof: C2(0.75) H2(0.75) C4(0.75) H4A(0.75) H4B(0.75) C8(0.5) H8(0.5)
 H5A(0.75) H5B(0.25) H11(0.5) H11C(0.5) C10(0.5) H10C(0.5) H10D(0.5) C6(0.75)
 H6A(0.75) H6B(0.75) C10A(0.5) H10E(0.5) H10F(0.5) C8A(0.5) H8A(0.5) C2A(0.25)
 H2A(0.25) C4A(0.25) H4AA(0.25) H4AB(0.25) C6A(0.25) H6AA(0.25) H6AB(0.25)
 Fixed Uiso: H9A(0.023) H9B(0.023) H10A(0.024) H10B(0.024) H11A(0.03)
 H11B(0.03) H2(0.016) H4A(0.027) H4B(0.027) H8(0.012) H5A(0.071) H5B(0.071)
 H11(0.081) H11C(0.081) H12A(0.086) H12B(0.086) H10C(0.034) H10D(0.034)
 H6A(0.099) H6B(0.099) H10E(0.034) H10F(0.034) H8A(0.017) H2A(0.013)
 H4AA(0.027) H4AB(0.027) H6AA(0.099) H6AB(0.099)
 Fixed X: Co1(0.8333) Co2(0.8333) H9A(0.8447) H9B(0.8309) H10A(0.842)
 H10B(0.8164) H11A(0.7113) H11B(0.6423) H2(0.7609) H4A(0.6751) H4B(0.7176)
 H8(0.7765) H5A(0.7247) H5B(0.7603) H11(0.8245) H11C(0.8171) H12A(0.7148)
 H12B(0.7839) H10C(0.7492) H10D(0.6989) H6A(0.8104) H6B(0.7947) H10E(0.7065)
 H10F(0.7683) H8A(0.7602) H2A(0.7369) H4AA(0.6966) H4AB(0.7694) H6AA(0.7171)
 H6AB(0.7326)
 Fixed Y: Co1(0.6667) Co2(0.6667) H9A(0.5746) H9B(0.596) H10A(0.5697)
 H10B(0.5821) H11A(0.6282) H11B(0.5786) H2(0.5369) H4A(0.4763) H4B(0.5182)
 H8(0.5473) H5A(0.4272) H5B(0.4747) H11(0.5031) H11C(0.5035) H12A(0.3983)
 H12B(0.4058) H10C(0.5316) H10D(0.4867) H6A(0.488) H6B(0.4261) H10E(0.488)
 H10F(0.5189) H8A(0.5738) H2A(0.5586) H4AA(0.4834) H4AB(0.5119) H6AA(0.395)
 H6AB(0.379)
 Fixed Z: Co1(0.6667) Co2(0.1667) H9A(0.7042) H9B(0.7824) H10A(0.202)
 H10B(0.2673) H11A(0.2793) H11B(0.2731) H2(0.5835) H4A(0.4799) H4B(0.3952)
 H8(0.0675) H5A(0.4036) H5B(0.3867) H11(-0.0427) H11C(-0.0892) H12A(-0.0652)
 H12B(-0.0468) H10C(-0.1295) H10D(-0.0528) H6A(0.5264) H6B(0.4635) H10E(0.0105)
 H10F(0.0736) H8A(-0.1005) H2A(0.4255) H4AA(0.5634) H4AB(0.5884) H6AA(0.5351)
 H6AB(0.4303)
;
_shelx_res_checksum              94251
_olex2_submission_special_instructions 'No special instructions were received'