Processing on crystal growth, structure, thermal property, and nuclear magnetic resonance of organic–inorganic hybrid perovskite type [NH3(CH2)6NH3]ZnCl4 crystal
Lim, Ae Ran; Kim, Sun Ha; RSC Advances 13 (2023) 31027–31035; doi:10.1039/D3RA05752F

data_7247589
_publ_section_title
;
 Processing on crystal growth, structure, thermal property, and nuclear
 magnetic resonance of organic--inorganic hybrid perovskite type
 [NH3(CH2)6NH3]ZnCl4 crystal
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              31027
_journal_page_last               31035
_journal_paper_doi               10.1039/D3RA05752F
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C6 H18 N2, Cl4 Zn '
_chemical_formula_sum            'C6 H18 Cl4 N2 Zn'
_chemical_formula_weight         325.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2h9bsy
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-21 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                74.3060(10)
_cell_angle_beta                 85.9270(10)
_cell_angle_gamma                88.0170(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2844(2)
_cell_length_b                   10.1024(3)
_cell_length_c                   10.1051(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.53
_cell_volume                     714.01(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-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 0.998
_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  0.0272
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.098
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0502P)^2^+0.4098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2812
_reflns_number_total             3538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra05752f1.cif
_cod_data_source_block           NH3CH26NH3ZnCl4_300K_a
_cod_database_code               7247589
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.544
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              12580