#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/48/2104832.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_2104832
loop_
_publ_author_name
'Robertson, Kevin'
'Bish, David'
_publ_section_title
;
 Determination of the crystal structure of magnesium perchlorate
 hydrates by X-ray powder diffraction and the charge-flipping method
;
_journal_coeditor_code           KD5043
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              579
_journal_page_last               584
_journal_paper_doi               10.1107/S0108768110039686
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Mg(ClO4)2*4H2O
_chemical_formula_sum            'Cl2 H8 Mg O12'
_chemical_formula_weight         295.27
_chemical_name_common            'Magnesium perchlorate dihydrate'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.3280(25)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.48059(43)
_cell_length_b                   8.00253(30)
_cell_length_c                   5.93697(26)
_cell_measurement_temperature    348
_cell_measurement_theta_max      110
_cell_measurement_theta_min      10
_cell_volume                     504.56(4)
_diffrn_ambient_temperature      348
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        8383
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   '89.5 to 90.5 2\q'
_pd_proc_ls_background_function  'third-order Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     ' sixth-order spherical harmonics'
_pd_proc_ls_profile_function     PVII
_pd_proc_ls_prof_R_factor        0.074
_pd_proc_ls_prof_wR_expected     0.006
_pd_proc_ls_prof_wR_factor       0.104
_pd_spec_mounting
'Ni-Cr plated copper front loaded sample mount'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'
_pd_spec_size_axial              10
_pd_spec_size_equat              14
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   15.05
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     52
_refine_ls_R_I_factor            0.058
_cod_data_source_file            kd5043.cif
_cod_data_source_block           profile1
_cod_original_cell_volume        504.556(36)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'Cl2 H8 Mg O12 '
_cod_database_code               2104832
loop_
_symmetry_equiv_pos_as_xyz
'-x, y, -z'
'-x+1/2, y+1/2, -z'
'x, y, z'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cl Cl-1 4 0.70333 1 0.10907 1 0.4
Mg Mg 2 1 1 0.5 1 0.8
O1 O-2 4 0.3333333 0.5 0.1666667 1 1.2
O2 O-2 4 0.1666667 0.66083 0.15301 1 1.2
O3 O-2 4 0.8333333 0.37593 0.76325 1 1.2
O4 O-2 2 0.5 0.23849 0.5 1 1.2
O5 O-2 2 1 0.27036 0.5 1 1.2
O6 O-2 4 0.65143 0.97079 0.85351 1 1.2
O7 O-2 4 0.89363 1.01313 0.72724 1 1.2
H1 H 4 0.54733 0.8735 0.56476 1 1
H2 H 4 0.93783 0.65429 0.43875 1 1
H3 H 4 0.5796 0.50118 0.09709 1 1
H4 H 4 0.30059 0.50382 0.71989 1 1
