#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/21/8102130.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_8102130
loop_
_publ_author_name
'Tai, Xi-Shi'
'Yin, Jie'
'Hao, Ming-Yang'
_publ_section_title
;
Crystal structure of hexaaquamagnesium(II) diperchlorate diadamantane 
dihydrate, [Mg(H₂O)₆][ClO₄]₂ · 2C₁₀H₁₆ · 
2H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              231
_journal_page_last               232
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural
'[Mg(H~2~O)~6~][ClO4]2 &#x00B7; 2C10H16 &#x00B7; 2H2O'
_chemical_formula_sum            'C20 H48 Cl2 Mg O16'
_chemical_formula_weight         639.79
_chemical_name_systematic
; 
hexaaquamagnesium(II) bisperchlorate bisadamantane solvate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.047(8)
_cell_angle_beta                 104.358(8)
_cell_angle_gamma                114.193(8)
_cell_formula_units_Z            1
_cell_length_a                   8.251(4)
_cell_length_b                   9.230(4)
_cell_length_c                   10.784(5)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.82
_cell_volume                     711.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3592
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.677189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2482
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1142P)²+1.3546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                1643
_reflns_number_total             2482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2013.cff
_cod_data_source_block           60923b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

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

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 1.0000 1.0000 0.0272(6) Uani 1 1 d d S . .
O1 O 0.5114(5) 0.7983(4) 0.9107(3) 0.0373(9) Uani 1 2 i d . . .
H1A H 0.4136 0.7087 0.8837 0.045 Uiso 1 2 i d R . .
H1B H 0.6135 0.8055 0.9013 0.045 Uiso 1 2 i d R . .
O2 O 0.4293(5) 1.0570(4) 0.8193(3) 0.0382(9) Uani 1 2 i d . . .
H2C H 0.4188 0.9969 0.7514 0.046 Uiso 1 2 i d R . .
H2D H 0.4105 1.1404 0.8127 0.046 Uiso 1 2 i d R . .
O3 O 0.2206(5) 0.8632(5) 0.9745(3) 0.0418(9) Uani 1 2 i d . . .
H3A H 0.1676 0.7639 0.9376 0.050 Uiso 1 2 i d R . .
H3B H 0.1583 0.9058 1.0008 0.050 Uiso 1 2 i d R . .
C1 C 0.7808(7) 0.5116(5) 0.2039(4) 0.0252(10) Uani 1 2 i d . . .
H1 H 0.6935 0.3962 0.1811 0.030 Uiso 1 2 i calc R . .
C2 C 0.6796(8) 0.6133(7) 0.1981(6) 0.0420(13) Uani 1 2 i d . . .
H2A H 0.5956 0.5892 0.1106 0.050 Uiso 1 2 i calc R . .
H2B H 0.6050 0.5866 0.2574 0.050 Uiso 1 2 i calc R . .
C3 C 0.8069(7) 0.7856(5) 0.2329(4) 0.0246(10) Uani 1 2 i d . . .
H3 H 0.7374 0.8504 0.2289 0.030 Uiso 1 2 i calc R . .
C4 C 0.9348(9) 0.8195(7) 0.3661(6) 0.0459(14) Uani 1 2 i d . . .
H4A H 1.0207 0.9338 0.3907 0.055 Uiso 1 2 i calc R . .
H4B H 0.8634 0.7937 0.4273 0.055 Uiso 1 2 i calc R . .
C5 C 1.0404(7) 0.7243(6) 0.3731(4) 0.0296(11) Uani 1 2 i d . . .
H5 H 1.1241 0.7478 0.4619 0.035 Uiso 1 2 i calc R . .
C6 C 0.9068(9) 0.5536(7) 0.3369(6) 0.0441(14) Uani 1 2 i d . . .
H6A H 0.8339 0.5287 0.3974 0.053 Uiso 1 2 i calc R . .
H6B H 0.9740 0.4879 0.3442 0.053 Uiso 1 2 i calc R . .
C7 C 0.8927(8) 0.5547(6) 0.1138(5) 0.0385(13) Uani 1 2 i d . . .
H7A H 0.8104 0.5295 0.0255 0.046 Uiso 1 2 i calc R . .
H7B H 0.9611 0.4904 0.1170 0.046 Uiso 1 2 i calc R . .
C8 C 1.0250(6) 0.7276(5) 0.1466(4) 0.0242(10) Uani 1 2 i d . . .
H8 H 1.0990 0.7543 0.0858 0.029 Uiso 1 2 i calc R . .
C9 C 1.1466(8) 0.7615(7) 0.2815(6) 0.0453(14) Uani 1 2 i d . . .
H9A H 1.2157 0.6975 0.2863 0.054 Uiso 1 2 i calc R . .
H9B H 1.2360 0.8749 0.3053 0.054 Uiso 1 2 i calc R . .
C10 C 0.9179(8) 0.8231(7) 0.1417(5) 0.0396(13) Uani 1 2 i d . . .
H10A H 1.0034 0.9376 0.1634 0.047 Uiso 1 2 i calc R . .
H10B H 0.8355 0.8002 0.0537 0.047 Uiso 1 2 i calc R . .
Cl1 Cl 0.22169(18) 0.30782(17) 0.30264(13) 0.0409(4) Uani 1 2 i d D . .
O4 O 0.0281(5) 0.2204(5) 0.2946(4) 0.0628(13) Uani 1 2 i d D A .
O5 O 0.3099(19) 0.2071(15) 0.293(2) 0.071(6) Uani 0.39(3) 2 i d PD A 1
O6 O 0.3179(18) 0.431(2) 0.4167(14) 0.087(8) Uani 0.39(3) 2 i d PD A 1
O7 O 0.2205(18) 0.388(2) 0.1891(15) 0.072(6) Uani 0.39(3) 2 i d PD A 1
O5' O 0.3165(12) 0.2219(14) 0.376(2) 0.101(7) Uani 0.61(3) 2 i d PD A 2
O6' O 0.2985(14) 0.4677(10) 0.3713(19) 0.096(6) Uani 0.61(3) 2 i d PD A 2
O7' O 0.2398(16) 0.300(3) 0.1757(8) 0.135(9) Uani 0.61(3) 2 i d PD A 2
O8 O 0.3591(8) 0.8407(8) 0.6042(5) 0.095(2) Uani 1 2 i d D . .
H8A H 0.3748 0.9413 0.6027 0.114 Uiso 1 2 i d RD . .
H8B H 0.2572 0.7668 0.5538 0.114 Uiso 1 2 i d RD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
_geom_angle_publ_flag
O3 Mg1 O3 179.999(1) 2_677 . ?
O3 Mg1 O2 91.27(15) 2_677 . ?
O3 Mg1 O2 88.73(15) . . ?
O3 Mg1 O2 88.73(15) 2_677 2_677 ?
O3 Mg1 O2 91.27(15) . 2_677 ?
O2 Mg1 O2 179.999(2) . 2_677 ?
O3 Mg1 O1 89.68(15) 2_677 2_677 ?
O3 Mg1 O1 90.32(15) . 2_677 ?
O2 Mg1 O1 90.85(14) . 2_677 ?
O2 Mg1 O1 89.15(14) 2_677 2_677 ?
O3 Mg1 O1 90.32(15) 2_677 . ?
O3 Mg1 O1 89.68(15) . . ?
O2 Mg1 O1 89.15(14) . . ?
O2 Mg1 O1 90.85(14) 2_677 . ?
O1 Mg1 O1 179.999(2) 2_677 . ?
Mg1 O1 H1A 119.9 . . ?
Mg1 O1 H1B 120.1 . . ?
H1A O1 H1B 120.0 . . ?
Mg1 O2 H2C 120.0 . . ?
Mg1 O2 H2D 120.0 . . ?
H2C O2 H2D 120.0 . . ?
Mg1 O3 H3A 119.9 . . ?
Mg1 O3 H3B 120.0 . . ?
H3A O3 H3B 120.0 . . ?
C6 C1 C7 108.7(4) . . ?
C6 C1 C2 107.1(4) . . ?
C7 C1 C2 108.1(4) . . ?
C6 C1 H1 110.9 . . ?
C7 C1 H1 110.9 . . ?
C2 C1 H1 110.9 . . ?
C3 C2 C1 111.9(4) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C10 108.2(4) . . ?
C2 C3 C4 108.4(4) . . ?
C10 C3 C4 108.4(4) . . ?
C2 C3 H3 110.6 . . ?
C10 C3 H3 110.6 . . ?
C4 C3 H3 110.6 . . ?
C5 C4 C3 111.1(4) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C9 C5 C6 109.0(4) . . ?
C9 C5 C4 109.7(5) . . ?
C6 C5 C4 107.7(5) . . ?
C9 C5 H5 110.1 . . ?
C6 C5 H5 110.1 . . ?
C4 C5 H5 110.1 . . ?
C5 C6 C1 112.2(4) . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C1 C7 C8 111.7(4) . . ?
C1 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C1 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 C10 108.3(4) . . ?
C9 C8 C10 108.6(4) . . ?
C7 C8 H8 110.7 . . ?
C9 C8 H8 110.7 . . ?
C10 C8 H8 110.7 . . ?
C5 C9 C8 111.6(5) . . ?
C5 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C5 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C3 C10 C8 111.6(4) . . ?
C3 C10 H10A 109.3 . . ?
C8 C10 H10A 109.3 . . ?
C3 C10 H10B 109.3 . . ?
C8 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O6' Cl1 O5 129.0(8) . . ?
O6' Cl1 O7' 112.5(7) . . ?
O5 Cl1 O7' 73.7(7) . . ?
O6' Cl1 O6 26.2(9) . . ?
O5 Cl1 O6 112.4(6) . . ?
O7' Cl1 O6 132.3(9) . . ?
O6' Cl1 O4 111.3(5) . . ?
O5 Cl1 O4 113.5(6) . . ?
O7' Cl1 O4 109.4(5) . . ?
O6 Cl1 O4 110.2(6) . . ?
O6' Cl1 O5' 108.9(5) . . ?
O5 Cl1 O5' 35.6(6) . . ?
O7' Cl1 O5' 108.9(6) . . ?
O6 Cl1 O5' 84.7(8) . . ?
O4 Cl1 O5' 105.6(5) . . ?
O6' Cl1 O7 82.3(8) . . ?
O5 Cl1 O7 108.0(5) . . ?
O7' Cl1 O7 36.1(7) . . ?
O6 Cl1 O7 107.5(6) . . ?
O4 Cl1 O7 104.9(5) . . ?
O5' Cl1 O7 140.6(6) . . ?
H8A O8 H8B 116.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O3 2.058(4) 2_677 ?
Mg1 O3 2.058(4) . ?
Mg1 O2 2.061(4) . ?
Mg1 O2 2.061(4) 2_677 ?
Mg1 O1 2.082(3) 2_677 ?
Mg1 O1 2.082(3) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
O2 H2C 0.8500 . ?
O2 H2D 0.8501 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
C1 C6 1.463(7) . ?
C1 C7 1.468(7) . ?
C1 C2 1.486(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.458(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C10 1.470(7) . ?
C3 C4 1.479(7) . ?
C3 H3 0.9800 . ?
C4 C5 1.462(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C9 1.447(8) . ?
C5 C6 1.458(8) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.471(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.475(7) . ?
C8 C10 1.478(7) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
Cl1 O6' 1.405(6) . ?
Cl1 O5 1.409(7) . ?
Cl1 O7' 1.413(6) . ?
Cl1 O6 1.419(7) . ?
Cl1 O4 1.440(4) . ?
Cl1 O5' 1.468(7) . ?
Cl1 O7 1.476(7) . ?
O8 H8A 0.8853 . ?
O8 H8B 0.8472 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 58.2(6) . . . . ?
C7 C1 C2 C3 -58.7(6) . . . . ?
C1 C2 C3 C10 59.0(6) . . . . ?
C1 C2 C3 C4 -58.3(6) . . . . ?
C2 C3 C4 C5 59.0(6) . . . . ?
C10 C3 C4 C5 -58.2(6) . . . . ?
C3 C4 C5 C9 58.8(6) . . . . ?
C3 C4 C5 C6 -59.7(6) . . . . ?
C9 C5 C6 C1 -57.9(6) . . . . ?
C4 C5 C6 C1 61.1(6) . . . . ?
C7 C1 C6 C5 57.0(6) . . . . ?
C2 C1 C6 C5 -59.6(6) . . . . ?
C6 C1 C7 C8 -57.7(6) . . . . ?
C2 C1 C7 C8 58.3(6) . . . . ?
C1 C7 C8 C9 58.6(6) . . . . ?
C1 C7 C8 C10 -58.7(6) . . . . ?
C6 C5 C9 C8 59.1(6) . . . . ?
C4 C5 C9 C8 -58.6(6) . . . . ?
C7 C8 C9 C5 -59.4(6) . . . . ?
C10 C8 C9 C5 57.7(6) . . . . ?
C2 C3 C10 C8 -59.1(6) . . . . ?
C4 C3 C10 C8 58.3(6) . . . . ?
C7 C8 C10 C3 58.8(6) . . . . ?
C9 C8 C10 C3 -57.9(6) . . . . ?
