#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7214570
loop_
_publ_author_name
'Małuszyńska, Hanna'
'Tylczyński, Zbigniew'
'Cousson, Alain'
_publ_section_title
;
 Ferroelastoelectric ordering in (NH4)2CuBr4·2H2O 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           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/[σ²(Fo²)+(0.0280P)²+0.0000P] where P=(Fo²+2Fc²)/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
;
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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu 0.0000 0.0000 0.0000 0.02489(16) Uani 1 8 d S
Br1 Br 0.21473(3) 0.21473(3) 0.0000 0.02414(10) Uani 1 4 d S
Br2 Br 0.27908(4) 0.72092(4) 0.0000 0.02487(10) Uani 1 4 d S
N N 0.0000 0.5000 0.2500 0.0307(8) Uani 1 4 d S
O O 0.0000 0.0000 0.2360(3) 0.0399(9) Uani 1 4 d S
H1 H 0.067(4) 0.067(4) 0.271(4) 0.026(10) Uiso 1 2 d S
H2 H 0.022(12) 0.634(10) 0.262(8) 0.07(2) Uiso 0.50 1 d P
H2' H -0.042(8) 0.450(8) 0.174(8) 0.06(2) Uiso 0.50 1 d P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0295(2) 0.0295(2) 0.0157(3) 0.000 0.000 -0.0115(3)
Br1 0.02303(12) 0.02303(12) 0.02636(19) 0.000 0.000 -0.00436(15)
Br2 0.02587(13) 0.02587(13) 0.02286(19) 0.000 0.000 0.00078(15)
N 0.0330(12) 0.0330(12) 0.0260(17) 0.000 0.000 0.000
O 0.0496(15) 0.0496(15) 0.0205(13) 0.000 0.000 -0.030(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O Cu O 180.0 9 .
O Cu Br1 90.0 9 .
O Cu Br1 90.0 . .
O Cu Br1 90.0 9 9
O Cu Br1 90.0 . 9
Br1 Cu Br1 180.000(9) . 9
O Cu Br2 90.0 9 9_565
O Cu Br2 90.0 . 9_565
Br1 Cu Br2 90.0 . 9_565
Br1 Cu Br2 90.0 9 9_565
O Cu Br2 90.0 9 1_545
O Cu Br2 90.0 . 1_545
Br1 Cu Br2 90.0 . 1_545
Br1 Cu Br2 90.0 9 1_545
Br2 Cu Br2 180.0 9_565 1_545
Cu Br1 N 96.483(6) . 5_545
Cu Br1 N 96.483(6) . .
N Br1 N 106.322(3) 5_545 .
Cu Br1 N 96.483(6) . 13_665
N Br1 N 72.150(2) 5_545 13_665
N Br1 N 167.034(12) . 13_665
Cu Br1 N 96.483(6) . 9_565
N Br1 N 167.034(12) 5_545 9_565
N Br1 N 72.150(2) . 9_565
N Br1 N 106.322(3) 13_665 9_565
Cu Br2 N 84.647(7) 1_565 9_565
Cu Br2 N 84.647(7) 1_565 5
N Br2 N 169.294(13) 9_565 5
Cu Br2 N 84.647(7) 1_565 .
N Br2 N 72.321(2) 9_565 .
N Br2 N 106.635(3) 5 .
Cu Br2 N 84.647(7) 1_565 13_675
N Br2 N 106.635(3) 9_565 13_675
N Br2 N 72.321(2) 5 13_675
N Br2 N 169.294(13) . 13_675
Br2 N Br2 110.375(1) 9_565 3
Br2 N Br2 110.375(1) 9_565 11_566
Br2 N Br2 107.679(2) 3 11_566
Br2 N Br2 107.679(2) 9_565 .
Br2 N Br2 110.375(1) 3 .
Br2 N Br2 110.375(1) 11_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O 1.954(3) 9
Cu O 1.954(3) .
Cu Br1 2.4161(4) .
Cu Br1 2.4161(4) 9
Cu Br2 3.1401(4) 9_565
Cu Br2 3.1401(4) 1_545
Br1 N 3.5147 5_545
Br1 N 3.5147 .
Br1 N 3.5147 13_665
Br1 N 3.5147 9_565
Br2 Cu 3.1401(4) 1_565
Br2 N 3.5075 9_565
Br2 N 3.5075 5
Br2 N 3.5075 .
Br2 N 3.5075 13_675
N Br2 3.5075 9_565
N Br2 3.5075 3
N Br2 3.5075 11_566
