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_1571098
_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         'Rb0.9 Cu1 Co0.92 C5.52 N5.52'
_chemical_formula_structural     'Rb0.9 Cu1 Co0.92 C5.52 N5.52'
_chemical_formula_sum            'C5.52 Co0.92 Cu N5.52 Rb0.9'
_chemical_formula_weight         338.291492
_chemical_name_common            RbCuCo
_chemical_name_systematic        'rubidium copper hexacyanocobaltate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_symmetry_Int_Tables_number      66
_symmetry_space_group_name_Hall  '-C 2 2c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7927(6)
_cell_length_b                   9.9495(6)
_cell_length_c                   10.0194(6)
_cell_measurement_pressure       0.282000
_cell_measurement_temperature    293.00000
_cell_volume                     1075.90(11)
_diffrn_ambient_temperature      293.00000
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           Neutron
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Calculated using MANTID routines.
;
_exptl_crystal_density_diffrn    2.08852
_pd_char_colour                  blue
_pd_instr_dist_spec/detc         800
_pd_instr_dist_src/spec          12800
_pd_instr_location
'ISIS Neutron Facility. Rutherford Appleton Laboratory'
_pd_meas_2theta_fixed            90
_pd_meas_scan_method             Time-of-flight
_pd_proc_info_data_reduction
;
Data reduction performed using Mantid
;
_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        3.42877612
_pd_proc_ls_prof_wR_expected     659.997437
_pd_proc_ls_prof_wR_factor       4.10706353
_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.00628
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     53
_refine_ls_number_restraints     3
_refine_ls_R_I_factor            1.27981
_refine_ls_shift/su_max          0.03160
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d3sc06912e3.cif
_cod_data_source_block           RbCuCo
_cod_original_cell_volume        1075.91(11)
_cod_original_formula_sum        'Rb0.9 Cu1 Co0.92 C5.52 N5.52'
_cod_database_code               1571098
_space_group_name_h-m            Cccm
_pr_proc_ls_profile_function
;
Voigt function convoluted with a back-to-back double exponential.
;