Tilting and twisting in a novel perovzalate, K<sub>3</sub>NaMn(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>.
He, Xiaolong; Zhang, Xinyuan; Ji, Bifa; Yao, Wenjiao; Lightfoot, Philip; Tang, Yongbing; Chemical communications (Cambridge, England) 57 (2021) 2567–2570; doi:10.1039/d1cc00085c

data_7127903
_publ_section_title
;
 Tilting and twisting in a novel perovzalate,
 K<sub>3</sub>NaMn(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2567
_journal_page_last               2570
_journal_paper_doi               10.1039/d1cc00085c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C24 K12 Mn4 Na4 O48'
_chemical_formula_weight         1837.16
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   13.4567(3)
_cell_length_c                   13.4567(3)
_cell_measurement_reflns_used    8690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      3.71
_cell_volume                     2436.78(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5136
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.346
_diffrn_reflns_theta_min         3.709
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+2.5154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                608
_reflns_number_total             619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00085c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7127903.cif.'
_cod_original_cell_volume        2436.78(16)
_cod_database_code               7127903
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              73093
_shelx_hkl_checksum              83350