Organic–inorganic hybrid [NH3(CH2)6NH3]ZnBr4 crystal: structural characterization, phase transitions, thermal properties, and structural dynamics
Lim, Ae Ran; Ju, Huiyeong; RSC Advances 12 (2022) 28720–28727; doi:10.1039/D2RA04834E

data_7245643
_publ_section_title
;
 Organic--inorganic hybrid [NH3(CH2)6NH3]ZnBr4 crystal: structural
 characterization, phase transitions, thermal properties, and structural
 dynamics
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              28720
_journal_page_last               28727
_journal_paper_doi               10.1039/D2RA04834E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C6 H18 N2, Br4 Zn'
_chemical_formula_sum            'C6 H18 Br4 N2 Zn'
_chemical_formula_weight         503.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bts98
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-01 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7833(2)
_cell_length_b                   14.5312(4)
_cell_length_c                   13.2396(3)
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.62
_cell_volume                     1497.24(7)
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0452
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27490
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.941
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    12.284
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0287P)^2^+1.3692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2915
_reflns_number_total             3572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04834e2.cif
_cod_data_source_block           ZnBr4_300K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245643
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.278
_shelx_estimated_absorpt_t_max   0.608
_shelx_res_checksum              66355