Single-crystal neutron-diffraction study of 3.4% Zn-doped (ND~4~)~2~[Cu(D~2~O)~6~](SO~4~)~2~ at 20 K
Schultz, Arthur J.; Cowan, John A.; Hitchman, Michael A.; Stratemeier, Horst; Acta Crystallographica Section C 61 (2005) m234–m236; doi:10.1107/S0108270105009121

data_2014792
_publ_section_title
;
 Single-crystal neutron-diffraction study of 3.4% Zn-doped
 (ND~4~)~2~[Cu(D~2~O)~6~](SO~4~)~2~ at 20 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m234
_journal_page_last               m236
_journal_paper_doi               10.1107/S0108270105009121
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(N D4)2 [Cu (D2 O)6] (S O4)2'
_chemical_formula_moiety
;
N H0.568 D3.432 1+)2, Cu0.966 Zn0.034 H1.704 D10.296 O6 2+, (S O4 2-)2
;
_chemical_formula_sum            'Cu0.966 D17.16 H2.84 N2 O14 S2 Zn0.034'
_chemical_formula_weight         417.13
_chemical_name_common            'ammonium copper Tutton salt'
_chemical_name_systematic
;
perdeuterated diammonium hexaaquacopper(II) bis(sulfate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.379(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0806(17)
_cell_length_b                   12.1903(17)
_cell_length_c                   6.3424(12)
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    20(2)
_cell_volume                     673.6(2)
_computing_cell_refinement       'LATCON (local program)'
_computing_data_collection
;
IPNS SCD time-of-flight neutron Laue diffractometer   (Schultz <i>et al.</i>,
1984)
;
_computing_data_reduction        'ANVRED (local program)'
_computing_molecular_graphics    'program (reference?)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'GSAS (Larson & Von Dreele, 2004) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'program (reference?)'
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device_type  'IPNS single-crystal diffractometer'
_diffrn_measurement_method       'Time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           white-beam
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2162
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_reflns_theta_max         'not applicable to TOF Laue technique'
_diffrn_reflns_theta_min         6.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '0.857 + 0.188\l cm^-1^'
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(IPNS ANVRED; local program)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             434
_exptl_crystal_size_max          2.5
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          2.5
_refine_diff_density_max         '0.935 fm \%A^-3^'
_refine_diff_density_min         '-0.927 fm \%A^-3^'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+6.3927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                1499
_reflns_number_total             1636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2014792
_cod_database_fobs_code          2014792