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_7712405
_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 H2 Fe K2 N6 O Sr'
_chemical_formula_weight         395.81
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-16 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.628(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8435(6)
_cell_length_b                   7.7597(3)
_cell_length_c                   12.0631(6)
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4290
_cell_measurement_theta_min      3.0410
_cell_volume                     1196.08(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11024
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.071
_exptl_absorpt_coefficient_mu    6.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79256
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2296
_reflns_number_total             2932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00384a2.cif
_cod_data_source_block           x_CCDC2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712405
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              96289