Ferroelastoelectric ordering in (NH4)2CuBr4·2H2O single crystal
Małuszyńska, Hanna; Tylczyński, Zbigniew; Cousson, Alain; CrystEngComm 15 (2013) 7498–; doi:10.1039/c3ce41113c

data_7214571
_publ_section_title
;
 Ferroelastoelectric ordering in (NH4)2CuBr4&#x00B7;2H2O single crystal
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7498
_journal_paper_doi               10.1039/c3ce41113c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'Br4 Cu H12 N2 O2'
_chemical_formula_weight         455.29
_chemical_name_systematic
;
 diammonium tetrabromocuprate dihydrate
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9005(11)
_cell_length_b                   7.9005(11)
_cell_length_c                   8.1982(16)
_cell_measurement_reflns_used    xx?
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      xx?
_cell_measurement_theta_min      xx?
_cell_volume                     511.71(14)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction,2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction,2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction,2009)'
_computing_molecular_graphics    xx?
_computing_publication_material  xx?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (L.Palatinus and G.Chapuis,2007)'
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector_area_resol_mean xxx?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'omega 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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38885
_diffrn_reflns_theta_full        41.12
_diffrn_reflns_theta_max         41.12
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    17.702
_exptl_absorpt_correction_T_max  xx?
_exptl_absorpt_correction_T_min  xx?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   xx?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.462
_refine_ls_shift/su_mean         0.084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                1364
_reflns_number_total             1817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41113c.txt
_cod_data_source_block           p-421m_f
_cod_original_sg_symbol_H-M      P-421m
_cod_original_formula_sum        'H12 Br4 Cu1 N2 O2'
_cod_database_code               7214571