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_7236890
_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         'C12 H28 N, 0.13(C48 Cd8 N72)'
_chemical_formula_sum            'C18 H28 Cd N10'
_chemical_formula_weight         496.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_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                 90.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2377(6)
_cell_length_b                   15.5366(6)
_cell_length_c                   17.4934(7)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.51
_cell_volume                     4412.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9066
_diffrn_reflns_theta_full        26.4460
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.73
_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    1.4958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2026.0406
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.7062
_refine_diff_density_min         -0.8157
_refine_diff_density_rms         0.1448
_refine_ls_d_res_high            0.7979
_refine_ls_d_res_low             11.9755
_refine_ls_goodness_of_fit_ref   1.0498
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0498
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+13.0723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -20
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -14
_reflns_number_gt                7250
_reflns_number_total             9062
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7tc03136j2.cif
_cod_data_source_block           ja14jmp100n
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7236890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C21(0.5) H21a(0.5) H21b(0.5) H21c(0.5) C19(0.5) H19a(0.5)
 H19b(0.5) C20(0.5) H20a(0.5) H20b(0.5) C20A(0.5) H20c(0.5) H20d(0.5) C21A(0.5)
 H21d(0.5) H21e(0.5) H21f(0.5) C19A(0.5) H19c(0.5) H19d(0.5) C24G(0.5)
 H24a(0.5) H24b(0.5) H24c(0.5) C24E(0.5) H24d(0.5) H24e(0.5) H24f(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C20(H20a,H20b), C20A(H20c,H20d), C19A(H19c,H19d)
3.b Me refined with riding coordinates:
 C15(H15a,H15b,H15c), C27(H27a,H27b,H27c), C36(H36a,H36b,H36c)
3.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C21A(H21d,H21e,H21f), C24G(H24a,H24b,H24c), C24E(H24d,
 H24e,H24f)
;
_olex2_submission_special_instructions 'No special instructions were received'