The pressure response of Jahn-Teller-distorted Prussian blue analogues.
Boström, Hanna L B; Cairns, Andrew B.; Chen, Muzi; Daisenberger, Dominik; Ridley, Christopher J.; Funnell, Nicholas P.; Chemical science 15 (2024) 3155–3164; doi:10.1039/d3sc06912e

data_1571099
_publ_section_title
;
 The pressure response of Jahn-Teller-distorted Prussian blue analogues.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3155
_journal_page_last               3164
_journal_paper_doi               10.1039/d3sc06912e
_journal_volume                  15
_journal_year                    2024
_chemical_compound_source        'synthesised in the lab'
_chemical_formula_moiety         'Cs0.857 Cu1 Co0.95 C5.7 N5.7'
_chemical_formula_structural     'Cs0.857 Cu1 Co0.95 C5.7 N5.7'
_chemical_formula_sum            'C5.7 Co0.95 Cs0.857 Cu N5.7'
_chemical_formula_weight         381.75098
_chemical_name_common            CsCuCo
_chemical_name_systematic        'cesium copper hexacyanocobaltate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           119
_space_group_name_Hall           'I -4 -2'
_space_group_name_H-M_alt        'I -4 m 2'
_symmetry_Int_Tables_number      119
_symmetry_space_group_name_Hall  'I -4 -2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1046(2)
_cell_length_b                   7.1046(2)
_cell_length_c                   10.8768(5)
_cell_measurement_pressure       0.096
_cell_measurement_temperature    293.00000
_cell_volume                     549.01(3)
_diffrn_ambient_temperature      293.00000
_diffrn_detector                 'Pilatus3 X CdTe 2M'
_diffrn_detector_type            area
_diffrn_measurement_device_type  I15
_diffrn_radiation_monochromator  'Si 111 double monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3757
_diffrn_source                   Synchrotron
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
No absorption correction was carried out
;
_exptl_crystal_density_diffrn    2.30929
_pd_char_colour                  blue
_pd_instr_location               'Diamond Light Source, UK'
_pd_proc_info_data_reduction
;
Data reduction performed using Dioptas
;
_pd_proc_info_excluded_regions
;
?
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
;
No requirement for preferred orientation correction
;
_pd_proc_ls_prof_R_factor        1.80807
_pd_proc_ls_prof_wR_expected     21.95894
_pd_proc_ls_prof_wR_factor       3.23420
_pd_spec_mounting                'Betsa membrane Diamond Anvil Cell'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.14728
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     18
_refine_ls_number_restraints     2
_refine_ls_R_I_factor            2.37304
_refine_ls_shift/su_max          0.0212
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d3sc06912e1.cif
_cod_data_source_block           CsCuCo
_cod_original_cell_volume        549.01(4)
_cod_original_sg_symbol_Hall     'I -4 -2 '
_cod_original_formula_sum        'Cs0.857 Cu1 Co0.95 C5.7 N5.7'
_cod_database_code               1571099
_space_group_name_h-m            I-4m2
_pr_proc_ls_profile_function
;
The modified Thompson-Cox-Hastings pseudo-Voigt with anisotropic Lorentsian peak broadening
;