Giant barocaloric tunability in [(CH3CH2CH2)4N]Cd[N(CN)2]3 hybrid perovskite
Bermúdez-García, Juan Manuel; Yáñez-Vilar, Susana; García-Fernández, Alberto; Sánchez-Andújar, Manuel; Castro-García, Socorro; López-Beceiro, Jorge; Artiaga, Ramón; Dilshad, Melony; Moya, Xavier; Señarís-Rodríguez, María Antonia; Journal of Materials Chemistry C 6 (2018) 9867–; doi:10.1039/C7TC03136J

data_7236889
_publ_section_title
;
 Giant barocaloric tunability in [(CH3CH2CH2)4N]Cd[N(CN)2]3 hybrid
 perovskite
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9867
_journal_paper_doi               10.1039/C7TC03136J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C6 Cd N9, 3(C3 N0.25), C3 H7 N0.25'
_chemical_formula_sum            'C18 H28 Cd N10'
_chemical_formula_weight         496.90
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3047(4)
_cell_length_b                   16.3047(4)
_cell_length_c                   17.6047(5)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    300
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.31
_cell_volume                     4680.1(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            114578
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.579
_diffrn_reflns_theta_min         2.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1(Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 1651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(11)
_refine_ls_extinction_coef       0.0072(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0498P)^2^+2.9164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                4120
_reflns_number_total             4854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc03136j2.cif
_cod_data_source_block           ja14jmp300n
_cod_original_cell_volume        4680.1(3)
_cod_database_code               7236889
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N8 \\sim N8A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
3. Others
 Fixed Sof: N8(0.6) N9(0.5) C9(0.5) C7(0.6) C8(0.65) C15(0.333) C13(0.5)
 C20(0.5) N9A(0.25) N9B(0.25) C17A(0.45) C16A(0.5) C21(0.5) C19(0.5)
 C22(0.3333) C7A(0.4) C9A(0.5) C8B(0.35) C16(0.5) C17(0.55) N8A(0.4) C18A(0.5)
 C18(0.5) C15A(0.3333)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
4.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C)
;
_shelx_res_checksum              47630
_olex2_submission_special_instructions 'No special instructions were received'