Multiple phase and dielectric transitions on a novel multi-sensitive [TPrA][M(dca)3] (M: Fe2+, Co2+ and Ni2+) hybrid inorganic-organic perovskite family
J. M. Bermudez-Garcia; M. Sanchez-Andujar; S. Yanez-Vilar; S. Castro-Garcia; R. Artiaga; J. Lopez-Beceiro; L. Botana; A. Alegria; M. A. Senaris-Rodriguez; Journal of Materials Chemistry C 4 (2016) 4889–4898; doi:10.1039/C6TC00723F

data_7234785
_publ_section_title
;
 Multiple phase and dielectric transitions on a novel multi-sensitive
 [TPrA][M(dca)3] (M: Fe2+, Co2+ and Ni2+) hybrid inorganic-organic
 perovskite family
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4889
_journal_page_last               4898
_journal_paper_doi               10.1039/C6TC00723F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C18 H28 N10 Ni'
_chemical_formula_weight         443
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.1299(5)
_cell_length_b                   22.9364(6)
_cell_length_c                   22.6975(6)
_cell_measurement_temperature    300(2)
_cell_volume                     8917.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84174
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.8205
_exptl_absorpt_correction_T_min  0.7750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1249P)^2^+16.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2257
_reflns_number_gt                4881
_reflns_number_total             7354
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6tc00723f4.cif
_cod_data_source_block           '[TPA][Ni(dca)3]300K'
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7234785