#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101439.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101439
loop_
_publ_author_name
'Desgranges, L.'
'Calvarin, G.'
'Chevrier, G.'
_publ_section_title
;
 Interlayer interactions in M(OH)₂: a neutron diffraction
 study of Mg(OH)₂
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              82
_journal_page_last               86
_journal_paper_doi               10.1107/S0108768195008275
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'H2 Mg O2'
_chemical_formula_weight         58.3
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_type_scat_source           'Delapalme (1985)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   3.1450(10)
_cell_length_b                   3.1450(10)
_cell_length_c                   4.740(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    70
_cell_measurement_theta_max      30
_cell_measurement_theta_min      12
_cell_volume                     40.60(3)
_diffrn_measurement_device       'P110 Canal 5C2'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8330(5)
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            202
_diffrn_reflns_theta_max         36.61
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.5414
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.39
_exptl_crystal_description       platelet
_exptl_crystal_size_max          5.6
_exptl_crystal_size_mid          5.4
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.54
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     12
_refine_ls_number_reflns         81
_refine_ls_R_factor_obs          0.0184
_refine_ls_shift/esd_max         0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0182
_reflns_number_observed          57
_reflns_number_total             81
_reflns_observed_criterion       F^2^>2.5\s(F^2^)
_cod_data_source_file            du0401.cif
_cod_data_source_block           du0401b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        40.602
_cod_original_formula_sum        'H2 Mg1 O2'
_cod_database_code               2101439
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg .0 .0 .0
O .3333 .6667 -.2194(2)
H .3569(9) .6431(9) -.4195(6)
