Synthesis, structural features, magnetic properties and thermal decomposition of a new series of polymeric Ln(iii)–Cr(iii) cyclopropane-1,1-dicarboxylates
Bazhina, Evgeniya S.; Shmelev, Maxim A.; Voronina, Julia K.; Korotkova, Natalia A.; Babeshkin, Konstantin A.; Matiukhina, Anna K.; Belova, Ekaterina V.; Gogoleva, Natalia V.; Kottsov, Sergey Yu.; Efimov, Nikolay N.; Kiskin, Mikhail A.; Eremenko, Igor L.; New Journal of Chemistry 47 (2023) 19251–19264; doi:10.1039/D3NJ03027J

data_7062791
_publ_section_title
;
 Synthesis, structural features, magnetic properties and thermal
 decomposition of a new series of polymeric Ln(iii)--Cr(iii)
 cyclopropane-1,1-dicarboxylates
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19251
_journal_page_last               19264
_journal_paper_doi               10.1039/D3NJ03027J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C10 H17 Cr O12'
_chemical_formula_weight         381.23
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-23 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   12.1817(6)
_cell_length_c                   14.0600(6)
_cell_measurement_reflns_used    4603
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.45
_cell_volume                     1421.72(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7680
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.454
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.3228
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.8408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2464
_reflns_number_total             2749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03027j2.cif
_cod_data_source_block           A_A
_cod_depositor_comments
'Adding full bibliography for 7062789--7062793.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062791
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              94505