Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O
Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621001256

data_2108790
_publ_section_title
;
 Structure, ferroelasticity and Goldilocks zone phase transitions in
 C~3~H~5~N~2~Al(SO~4~)~2~&#x00B7;6H~2~O
;
_journal_coeditor_code           XK5078SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621001256
_journal_volume                  77
_journal_year                    2021
_chemical_formula_sum            'C3 H17 Al N2 O14 S2'
_chemical_formula_weight         396.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2ya'
_space_group_name_H-M_alt        'P 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 88.835(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0026(10)
_cell_length_b                   6.7859(6)
_cell_length_c                   9.1005(11)
_cell_measurement_reflns_used    4395
_cell_measurement_temperature    290.0(1)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      3.002
_cell_volume                     741.07(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'Mercury (Macrae, 2020)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290.0(1)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System'
_diffrn_measurement_method       \w--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4395
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.002
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       irregular
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1082
_reflns_number_total             1431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5078sup1.cif
_cod_data_source_block           I_non-standard_setting
_cod_original_sg_symbol_H-M      'P 2/a'
_cod_database_code               2108790
_cod_database_fobs_code          2108790
_shelxl_version_number           2013-4
_shelx_res_checksum              8739
_shelx_hkl_checksum              92032