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

data_7214570
_publ_section_title
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 Ferroelastoelectric ordering in (NH4)2CuBr4&#x00B7;2H2O single crystal
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_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
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 diammonium tetrabromocuprate dihydrate 
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n 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                   7.95610(10)
_cell_length_b                   7.95610(10)
_cell_length_c                   8.2785(3)
_cell_measurement_reflns_used    xx?
_cell_measurement_temperature    296.0(2)
_cell_measurement_theta_max      xx?
_cell_measurement_theta_min      xx?
_cell_volume                     524.03(2)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(2)
_diffrn_detector_area_resol_mean xxx
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6568
_diffrn_reflns_theta_full        40.99
_diffrn_reflns_theta_max         40.99
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    17.286
_exptl_absorpt_correction_T_max  xx?
_exptl_absorpt_correction_T_min  xx?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   xx?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.885
_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         0.803
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                536
_reflns_number_total             963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41113c.txt
_cod_data_source_block           p42mnm
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P42/mnm
_cod_original_formula_sum        'H12 Br4 Cu1 N2 O2'
_cod_database_code               7214570