The Hydrogen-Bonding System in Deuterated Copper Fluorosilicate Tetrahydrate: a Neutron Diffraction Study
Chevrier, G.; Goukassov, A.; Acta Crystallographica Section C 52 (1996) 2121–2123; doi:10.1107/S0108270196003927

data_2005340
_publ_section_title
;
 The Hydrogen-Bonding System in Deuterated Copper Fluorosilicate
 Tetrahydrate: a Neutron Diffraction Study
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2121
_journal_page_last               2123
_journal_paper_doi               10.1107/S0108270196003927
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Cu Si F6 , 4D2 O'
_chemical_formula_moiety         'Cu F6 Si , 4D2 O '
_chemical_formula_sum            'Cu D8 F6 O4 Si'
_chemical_formula_weight         285.7
_chemical_name_systematic
' Deuterated copper flurosilicate tetrahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.16(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.33(2)
_cell_length_b                   9.60(5)
_cell_length_c                   7.18(5)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296
_cell_measurement_theta_max      36.5
_cell_measurement_theta_min      12.5
_cell_volume                     355(3)
_diffrn_measurement_device       '4-circle 6T2 at Orphee reactor'
_diffrn_measurement_method
; unique set between 45 and 120\%. \w scans between 2\q = 2 and 45\%, \w--\q
scans between 2\q = 45 and 60\% and \w--2\q scans between 2\q = 60 and 120\%
;
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.520(2)
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            759
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.0683(estimated)
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.679
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             10.891
_exptl_crystal_size_max          4.00
_exptl_crystal_size_mid          3.50
_exptl_crystal_size_min          3.00
_refine_diff_density_max         '0.65 fm \%A^-3^'
_refine_diff_density_min         '-0.75 fm \%A^-3^'
_refine_ls_extinction_coef       ' G~eq~ = 0.113(5)'
_refine_ls_extinction_method
' type 2 anisotropic extinction (Coppens & Hamilton, 1970)'
_refine_ls_goodness_of_fit_obs   5.713
_refine_ls_hydrogen_treatment    'D-atoms refined'
_refine_ls_number_parameters     101
_refine_ls_number_reflns         433
_refine_ls_R_factor_obs          0.0647
_refine_ls_shift/esd_max         0.00007
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0465
_reflns_number_observed          433
_reflns_number_total             571
_reflns_observed_criterion       F^2^>2.5\s(F^2^)
_cod_data_source_file            br1141.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F^2^)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        354.(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cu D8 F6 Si O4'
_cod_database_code               2005340