Phase transition, thermal stability, and molecular dynamics of organic–inorganic hybrid perovskite [NH3(CH2)6NH3]CuCl4 crystals
Choi, Moon Young; Lee, Seon Ju; Ju, Huiyeong; Lim, Ae Ran; RSC Advances 12 (2022) 20679–20685; doi:10.1039/D2RA02975H

data_7245202
_publ_section_title
;
 Phase transition, thermal stability, and molecular dynamics of
 organic--inorganic hybrid perovskite [NH3(CH2)6NH3]CuCl4 crystals
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              20679
_journal_page_last               20685
_journal_paper_doi               10.1039/D2RA02975H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C6 H18 N2, Cl4 Cu'
_chemical_formula_sum            'C6 H18 Cl4 Cu N2'
_chemical_formula_weight         323.56
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-05 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.930(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2224(6)
_cell_length_b                   7.6112(6)
_cell_length_c                   23.3315(18)
_cell_measurement_reflns_used    5814
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.49
_cell_volume                     1281.83(18)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0568
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         2.815
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.056
_refine_diff_density_max         2.295
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0542P)^2^+4.0137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2246
_reflns_number_total             3182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra02975h1.cif
_cod_data_source_block           C6CuCl4_300K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245202
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.873
_shelx_res_checksum              25939