data_DiolAmbRietveld

_journal_name_full               ?
_journal_coden_cambridge         ?
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Josep Lluis Tamarit'
_publ_contact_author_email       josep.lluis.tamarit@upc.edu

loop_
_publ_author_name
B. Ben Hassine
Ph. Negrier
M. Barrio
D. Mondieig
J. Ll. Tamarit

_audit_creation_date              2019-03-28
_audit_creation_method            'Materials Studio'
_chemical_name_common             '1,3-Adamantanediol' 
_chemical_formula_moiety          'C10 H16 O2 '
_chemical_formula_sum             'C10 H16 O2'
_chemical_formula_weight          168.23

_symmetry_cell_setting                  Hexagonal
_symmetry_space_group_name_Hall      '-P 6c 2'
_symmetry_space_group_name_H-M       'P 63/m c m'
_symmetry_Int_Tables_number                193
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 x-y,x,1/2+z
   3 -y,x-y,z
   4 -x,-y,1/2+z
   5 -x+y,-x,z
   6 y,-x+y,1/2+z
   7 -y,-x,-z
   8 x-y,-y,1/2-z
   9 x,x-y,-z
  10 y,x,1/2-z
  11 -x+y,y,-z
  12 -x,-x+y,1/2-z
  13 -x,-y,-z
  14 -x+y,-x,1/2-z
  15 y,-x+y,-z
  16 x,y,1/2-z
  17 x-y,x,-z
  18 -y,x-y,1/2-z
  19 y,x,z
  20 -x+y,y,1/2+z
  21 -x,-x+y,z
  22 -y,-x,1/2+z
  23 x-y,-y,z
  24 x,x-y,1/2+z
 
_cell_length_a                    11.9118(6)
_cell_length_b                    11.9118(6)
_cell_length_c                    10.9590(7)
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
_cell_volume                      1346.66(13)
_cell_formula_units_Z             6
_cell_measurement_temperature     294
_cell_measurement_theta_min       4
_cell_measurement_theta_max       50

_exptl_crystal_density_diffrn     1.245   
_exptl_crystal_description        'Powder'
_exptl_crystal_colour             'White'
_diffrn_ambient_temperature       294(1) 
_diffrn_radiation_wavelength      1.540562 
_diffrn_radiation_type             CuK\a~1~
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   'Curved Quartz' 
_diffrn_measurement_device_type   'Inel CPS120' 

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
C1     C     0.7092(2)   0.00000(0)   0.13355(0)   0.05000  Uiso   1.00
O1     O     0.7740(2)   0.00000(0)   0.02343(0)   0.05000  Uiso   1.00
H1     H     0.8555(2)   0.08029(0)   0.02101(0)   0.05000  Uiso   0.50
C2     C     0.6944(2)   0.12366(0)   0.13371(0)   0.05000  Uiso   1.00
H21    H     0.7901(2)   0.21021(0)   0.13207(0)   0.05000  Uiso   1.00
H22    H     0.6436(2)   0.12608(0)   0.05191(0)   0.05000  Uiso   1.00
C3     C     0.6191(2)   0.12381(0)   0.25000(0)   0.05000  Uiso   1.00
H3     H     0.6097(2)   0.21025(0)   0.25000(0)   0.05000  Uiso   1.00
C4     C     0.4820(2)   0.00000(0)   0.25000(0)   0.05000  Uiso   1.00
H4     H     0.4274(2)   0.00000(0)   0.17015(0)   0.05000  Uiso   1.00
C5     C     0.7850(2)   0.00000(0)   0.25000(0)   0.05000  Uiso   1.00
H5     H     0.8821(2)   0.08458(0)   0.25000(0)   0.05000  Uiso   1.00
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 O1      C1       1.4325(18)                     .       .                   yes
 O1      H1       0.9640(17)                     .    23_555                 no
 O1      H1       0.9641(17)                     .       .                   no
 C1      C5       1.5633(19)                     .       .                   no
 C1      C2         1.569(2)                     .       .                   no
 C1      C2         1.569(2)                     .    23_555                 no
 C2      C3       1.5589(19)                     .       .                   no
 C3      C4       1.5600(19)                     .       .                   no
 C2      H21      1.0897(19)                     .       .                   no
 C2      H22      1.0900(19)                     .       .                   no
 C3      H3       1.0900(19)                     .       .                   no
 C4      H4         1.090(2)                     .       .                   no
 C4      H4         1.090(2)                     .     8_555                 no
 C5      H5         1.090(2)                     .       .                   no
 C5      H5         1.090(2)                     .     8_555                 no
 
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 H1      O1      H1         118.5(3)             .       .    23_555         no
 C1      O1      H1        107.37(7)             .       .       .           no
 C1      O1      H1        107.37(7)             .       .    23_555         no
 O1      C1      C5       112.12(19)             .       .       .           yes
 C2      C1      C2       108.82(17)             .       .    23_555         no
 O1      C1      C2        108.34(5)             .       .    23_555         yes
 C2      C1      C5        109.58(5)             .       .       .           no
 O1      C1      C2        108.33(5)             .       .       .           yes
 C2      C1      C5        109.59(5)          23_555     .       .           no
 C1      C2      C3        109.69(5)             .       .       .           no
 C2      C3      C2       109.67(18)             .       .    16_555         no
 C2      C3      C4        109.26(5)             .       .       .           no
 C2      C3      C4        109.26(5)          16_555     .       .           no
 C3      C4      C3       109.91(18)             .       .     8_555         no
 C1      C5      C1       109.44(17)             .       .     8_555         no
 C1      C2      H21        109.4(2)             .       .       .           no
 C1      C2      H22       110.39(6)             .       .       .           no
 C3      C2      H21       110.04(6)             .       .       .           no
 C3      C2      H22        110.2(2)             .       .       .           no
 H21     C2      H22       107.06(7)             .       .       .           no
 C2      C3      H3        109.39(6)             .       .       .           no
 C4      C3      H3         109.9(2)             .       .       .           no
 C2      C3      H3        109.39(6)          16_555     .       .           no
 C3      C4      H4        110.03(6)             .       .       .           no
 C3      C4      H4        110.03(6)             .       .     8_555         no
 C3      C4      H4        110.03(6)           8_555     .       .           no
 H4      C4      H4         106.8(2)             .       .     8_555         no
 C3      C4      H4        110.03(6)           8_555     .     8_555         no
 C1      C5      H5        110.25(6)             .       .       .           no
 C1      C5      H5        110.24(6)             .       .     8_555         no
 C1      C5      H5        110.25(6)           8_555     .       .           no
 H5      C5      H5         106.4(2)             .       .     8_555         no
 C1      C5      H5        110.24(6)           8_555     .     8_555         no
 
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
 O1      C1      C2      C3       177.70(14)     .       .       .       .   no
 C5      C1      C2      C3       -59.70(18)     .       .       .       .   no
 C2      C1      C2      C3        60.12(11)  23_555     .       .       .   no
 C1      C2      C3      C4       -60.12(18)     .       .       .       .   no
 C1      C2      C3      C2        59.62(11)     .       .       .    16_555 no
 
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 O1      O1         2.741(2)                     .     7_665                 no
 O1      O1         2.741(2)                     .    17_545                 no
 O1      O1         2.741(2)                     .     9_545                 no
 O1      O1         2.741(2)                     .    15_665                 no
 O1      H1         1.796(2)                     .     7_665                 no
 O1      H1         1.796(2)                     .    17_545                 no
 C1      H1       2.7935(19)                     .     7_665                 no
 C1      H1         2.794(2)                     .    17_545                 no
 C2      H1         3.078(2)                     .     7_665                 no
 C3      H3         2.870(2)                     .     3_655                 no
 C3      H3         2.870(2)                     .    18_655                 no
 H1      H5        2.5267(4)                     .       .                   no
 H1      H21        2.385(2)                     .       .                   no
 H1      O1         1.796(2)                     .     7_665                 no
 H1      C1       2.7935(17)                     .     7_665                 no
 H1      C2       3.0779(18)                     .     7_665                 no
 H1      O1         1.796(2)                     .    15_665                 no
 H1      C1       2.7935(17)                     .    15_665                 no
 H3      H3         2.201(2)                     .     3_655                 no
 H3      C3         2.870(3)                     .     5_665                 no
 H3      H3         2.201(3)                     .     5_665                 no
 H3      C3         2.870(3)                     .    14_665                 no
 H3      H3         2.201(3)                     .    14_665                 no
 H3      H3         2.201(2)                     .    18_655                 no
 H4      H22        2.588(2)                     .       .                   no
 H4      H21        2.579(3)                     .     5_665                 no
 H4      H21        2.579(2)                     .    19_545                 no
 H4      H22        2.588(2)                     .    23_555                 no
 H5      H1        2.5267(4)                     .       .                   no
 H5      H21        2.598(2)                     .       .                   no
 H5      H5         2.433(3)                     .    12_765                 no
 H5      H1        2.5267(4)                     .    16_555                 no
 H5      H21        2.598(2)                     .    16_555                 no
 H5      H5         2.433(3)                     .    21_765                 no
 H21     H1         2.385(2)                     .       .                   no
 H21     H5         2.598(2)                     .       .                   no
 H21     H4         2.579(2)                     .     3_655                 no
 H21     H22      2.5211(13)                     .     7_665                 no
 H21     H21       2.5848(2)                     .    16_555                 no
 H21     H4         2.579(2)                     .    19_655                 no
 H22     H4         2.588(2)                     .       .                   no
 H22     H21      2.5211(15)                     .     7_665                 no
 H22     H22        2.231(3)                     .    11_655                 no
 
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1      H1      O1      0.9641(17)   1.796(2)   2.741(2)  165.80(3)   7_665 yes

#_vrf_ATOM007-PLAT201
#;
#PROBLEM: _atom_site_aniso_label is missing and isotropic non H-atoms in main residues
#REPLY : Powder Rigid body Global Isotropic Factor
#;
#_vrf_PLAT029-PLAT183
#;
#PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.000.
#REPLY : Powder diffraction - no monocrystal
#;
#_vrf_PLAT880-PLAT881
#;
#PROBLEM: N0 datum for _diffrn_reflns_number and No Datum for _diffrn_reflns_av_R_equivalents
#REPLY : Global Powder Pattern diffraction Refinement
#;