Modulating the relaxation dynamics of the Na2Mn3 system via an auxiliary anion change
Li, Yongfei; Sun, Xiao; Chen, Peiqiong; Liu, Hou-Ting; Li, Jing; Liu, Dan; Li, Dacheng; Dou, Jianmin; Tian, Haiquan; Dalton Transactions  (2021) –; doi:10.1039/D1DT01237A

data_7708482
_publ_section_title
;
 Modulating the relaxation dynamics of the Na2Mn3 system via an auxiliary
 anion change
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01237A
_journal_year                    2021
_chemical_formula_sum            'C41.5 H34.5 Mn3 N16.5 Na2 O12.5'
_chemical_formula_weight         1175.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                113.084(4)
_cell_angle_beta                 94.696(3)
_cell_angle_gamma                96.905(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0857(4)
_cell_length_b                   16.1733(6)
_cell_length_c                   17.0208(8)
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    142(9)
_cell_measurement_theta_max      70.2560
_cell_measurement_theta_min      3.6990
_cell_volume                     3007.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      142(9)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.249
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         2.851
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10778
_refine_ls_number_restraints     2671
_refine_ls_restrained_S_all      0.641
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0435
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8281
_reflns_number_total             10778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01237a2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C41.50 H34.50 Mn3 N16.50 Na2 O12.50'
_cod_database_code               7708482
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.656
_shelx_res_checksum              43943
_shelx_hkl_checksum              23111
_shelx_fab_checksum              24690