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_7712404
_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 H4 Ca Fe K2 N6 O2'
_chemical_formula_weight         366.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-23 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8405(10)
_cell_length_b                   13.7735(12)
_cell_length_c                   7.3358(6)
_cell_measurement_reflns_used    5056
_cell_measurement_temperature    180
_cell_measurement_theta_max      29.1320
_cell_measurement_theta_min      2.9660
_cell_volume                     1297.40(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5058
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85342
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0821
_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^)+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1384
_reflns_number_total             1638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00384a2.cif
_cod_data_source_block           a_a
_cod_database_code               7712404
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              3421