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_2023308
_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                 93.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.438(3)
_cell_length_b                   19.945(6)
_cell_length_c                   6.726(3)
_cell_measurement_reflns_used    1964
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      28.0860
_cell_measurement_theta_min      3.0410
_cell_volume                     862.3(6)
_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      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3952
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.961
_diffrn_reflns_theta_min         3.169
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.306
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   analytical
_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    2.577
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0144P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1526
_reflns_number_total             2031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5110sup1.cif
_cod_data_source_block           290K
_cod_depositor_comments
'Adding full bibliography for 2023307--2023308.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2023308
_cod_database_fobs_code          2023308
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.310
_shelx_res_checksum              57915
_shelx_hkl_checksum              97518