Synthesis, Crystal Structures and Semiconducting Properties of New Hexacyanidomettallates
Qiao, Xianji; Qiu, Yi; Xin, Junjie; Da, Chen; Ma, Zili; Corkett, Alex; Cai, Guohong; Cai, Guanqun; Qu, Shangqing; Wang, Yuchao; Zhu, Zhenyu; Gao, Yiman; Wang, Zhigang; Dronskowski, Richard; Li, Guobao; Sun, Junliang; Dalton Transactions  (2023) –; doi:10.1039/D3DT00384A

data_7712407
_publ_section_title
;
 Synthesis, Crystal Structures and Semiconducting Properties of New
 Hexacyanidomettallates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00384A
_journal_year                    2023
_chemical_formula_sum            'C6 Fe K2 Mg N6'
_chemical_formula_weight         314.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2022-05-23T12:37
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2022-06-16 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.241(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0720(15)
_cell_length_b                   7.2919(13)
_cell_length_c                   6.9644(14)
_cell_measurement_temperature    298
_cell_volume                     511.49(16)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_density_diffrn    2.0418
_pd_block_id
2022-05-23T12:37|K2MgFe(CN)6|XianjiQiao|K2MgFe(CN)6
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01300
_pd_meas_2theta_range_max        119.98357
_pd_meas_2theta_range_min        5.01157
_pd_phase_name                   'Potassium manganese(II) hexacyanomanga'
_pd_proc_2theta_range_inc        0.01300
_pd_proc_2theta_range_max        119.92356
_pd_proc_2theta_range_min        4.95156
_pd_proc_info_datetime           2022-05-23T12:37
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 24 terms:
    1837(4), -239(19), 4.6(5)e2, -6.2(16)e2, -1.54(17)e3, 3.0(3)e3, 
    1.73(7)e3, -3.96(7)e3, 3.25(16)e3, -2.91(29)e3, -5.7(11)e2, 
    1.90(29)e3, -3.45(5)e3, 3.90(10)e3, -2.44(14)e3, 1.87(20)e3, 
    1.02(18)e3, -1.9(4)e3, 3.71(13)e3, -4.1(3)e3, 2.67(4)e3, 
    -2.42(6)e3, -4.03(27)e3, 4.7(5)e3, 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    120(7), -2.000, 3.4(4), 2.64(10), 0.000, -0.02(4), 
  Crystallite size in microns with "ellipsoidal" model:
  parameters: S11, S22, S33, S12, S13, S23, G/L mix
    1.000, 1.000, 1.000, 0.000, 0.000, 0.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.03277
_pd_proc_ls_prof_wR_expected     0.02140
_pd_proc_ls_prof_wR_factor       0.05833
_pd_proc_number_of_points        8845
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.799
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_R_Fsqd_factor         0.51460
_refine_ls_wR_factor_obs         0.05970
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         5.906
_reflns_limit_h_max              6
_reflns_limit_h_min              6
_reflns_limit_k_max              3
_reflns_limit_k_min              3
_reflns_limit_l_max              -6
_reflns_limit_l_min              -6
_reflns_number_total             755
_cod_data_source_file            d3dt00384a2.cif
_cod_data_source_block           K2MgFe(CN)6
_cod_original_cell_volume        511.49(23)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712407
_refine_ls_r_f_factor            0.29296
_gsas_proc_ls_prof_r_b_factor    0.10134
_gsas_proc_ls_prof_wr_b_factor   0.15873