Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>]<sub>2</sub>[ZnBr<sub>4</sub>]Br<sub>2</sub>.
Czapla, Zbigniew; Krawczyk, Monika K.; Kinzhybalo, Vasyl; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) 738–745; doi:10.1107/S2052520624009740

data_2023307
_publ_section_title
;
 Atypical phase transition, twinning and ferroelastic domain structure in
 bis(ethylenediammonium) tetrabromozincate(II) bromide,
 [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>]<sub>2</sub>[ZnBr<sub>4</sub>]Br<sub>2</sub>.
;
_journal_coeditor_code           XK5110
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              738
_journal_page_last               745
_journal_paper_doi               10.1107/S2052520624009740
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'Br4 Zn, 2(C2 H10 N2), 2Br'
_chemical_formula_sum            'C4 H20 Br6 N4 Zn'
_chemical_formula_weight         669.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.394(2)
_cell_length_b                   19.838(2)
_cell_length_c                   6.668(2)
_cell_measurement_reflns_used    12360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.4530
_cell_measurement_theta_min      2.0920
_cell_volume                     844.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.060
_exptl_absorpt_coefficient_mu    15.630
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.631
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0393P)^2^+1.0104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2352
_reflns_number_total             2527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5110sup1.cif
_cod_data_source_block           100K
_cod_depositor_comments
'Adding full bibliography for 2023307--2023308.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2023307
_cod_database_fobs_code          2023307
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.218
_shelx_estimated_absorpt_t_max   0.368
_shelx_res_checksum              92290
_shelx_hkl_checksum              92509