data_DMAD120LRietveld

_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              2019-03-25
_audit_creation_method            'Materials Studio'
_chemical_name_common             '1,3-dimethyAdamantane' 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C12 H20 '
_chemical_formula_sum             'C12 H20 '
_chemical_formula_weight          164.28
 
_symmetry_space_group_name_H-M    'P21/C'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,1/2+y,1/2-z
   3 -x,-y,-z
   4 x,1/2-y,1/2+z

_cell_length_a                    7.7576(18)
_cell_length_b                    12.0856(2)
_cell_length_c                    11.7068(19)
_cell_angle_alpha                 90.0000
_cell_angle_beta                  112.271(12)
_cell_angle_gamma                 90.0000
_cell_volume                      1015.7(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(1)
_cell_measurement_theta_min       5
_cell_measurement_theta_max       30

_exptl_crystal_density_diffrn     1.074
_exptl_crystal_description        'Powder'
_exptl_crystal_colour             'White'
_diffrn_ambient_temperature       120(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     0.2172(5)  0.1666(3)  0.2326(4)   0.05000  Uiso   1.00 
C2     C     0.5581(6)  0.1236(4)  0.1773(4)   0.05000  Uiso   1.00 
H21    H     0.6615(7)  0.0698(5)  0.1627(6)   0.05000  Uiso   1.00 
H22    H     0.5969(7)  0.2085(4)  0.1663(4)   0.05000  Uiso   1.00 
C3     C     0.3592(7)  0.1001(3)  0.0797(2)   0.05000  Uiso   1.00 
H3     H     0.3559(10) 0.1120(3) -0.0136(3)   0.05000  Uiso   1.00 
C4     C     0.3024(7) -0.0209(3)  0.0942(2)   0.05000  Uiso   1.00 
H41    H     0.1660(8) -0.0393(4)  0.0253(3)   0.05000  Uiso   1.00 
H42    H     0.3999(9) -0.0777(3)  0.0787(4)   0.05000  Uiso   1.00 
C5     C     0.3001(6) -0.0378(3)  0.2255(3)   0.05000  Uiso   1.00 
H5     H     0.2580(9) -0.1228(3)  0.2343(3)   0.05000  Uiso   1.00 
C6     C     0.2180(6)  0.1811(3)  0.0997(3)   0.05000  Uiso   1.00 
H61    H     0.0787(7)  0.1659(4)  0.0309(5)   0.05000  Uiso   1.00 
H62    H     0.2538(8)  0.2661(3)  0.0857(3)   0.05000  Uiso   1.00 
C7     C     0.5002(6) -0.0165(3)  0.3220(3)   0.05000  Uiso   1.00 
H71    H     0.5988(7) -0.0740(4)  0.3081(5)   0.05000  Uiso   1.00 
H72    H     0.5028(9) -0.0324(3)  0.4143(3)   0.05000  Uiso   1.00 
C8     C     0.4189(6)  0.1860(3)  0.3311(2)   0.05000  Uiso   1.00 
H81    H     0.4609(7)  0.2706(3)  0.3238(3)   0.05000  Uiso   1.00 
H82    H     0.4209(8)  0.1755(3)  0.4244(3)   0.05000  Uiso   1.00 
C9     C     0.5633(4)  0.1053(4)  0.3114(3)   0.05000  Uiso   1.00 
C10    C     0.1608(6)  0.0444(4)  0.2473(4)   0.05000  Uiso   1.00 
H101   H     0.0206(5)  0.0269(5)  0.1819(6)   0.05000  Uiso   1.00 
H102   H     0.1592(8)  0.0324(4)  0.3393(5)   0.05000  Uiso   1.00 
C11    C     0.0770(7)  0.2504(4)  0.2489(7)   0.05000  Uiso   1.00 
H111   H     0.101(6)   0.3344(10) 0.223(6)    0.05000  Uiso   1.00 
H112   H    -0.0661(8)  0.227(3)   0.191(4)    0.05000  Uiso   1.00 
H113   H     0.089(6)   0.253(4)   0.3449(13)  0.05000  Uiso   1.00 
C12    C     0.7660(5)  0.1233(5)  0.4065(5)   0.05000  Uiso   1.00 
H121   H     0.8639(11) 0.116(6)   0.3605(16)  0.05000  Uiso   1.00 
H122   H     0.7849(3)  0.205(2)   0.449(5)    0.05000  Uiso   1.00 
H123   H     0.807(4)   0.062(4)   0.481(4)    0.05000  Uiso   1.00 

_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
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
 C1      C6         1.568(6)                     .       .                   no
 C1      C8         1.570(6)                     .       .                   no
 C1      C10        1.568(6)                     .       .                   no
 C1      C11        1.550(7)                     .       .                   no
 C2      C3         1.559(6)                     .       .                   no
 C2      C9         1.571(6)                     .       .                   no
 C3      C4         1.555(5)                     .       .                   no
 C3      C6         1.552(6)                     .       .                   no
 C4      C5         1.557(5)                     .       .                   no
 C5      C7         1.557(6)                     .       .                   no
 C5      C10        1.559(7)                     .       .                   no
 C7      C9         1.571(6)                     .       .                   no
 C8      C9         1.567(6)                     .       .                   no
 C9      C12        1.560(6)                     .       .                   no
 C2      H21        1.095(8)                     .       .                   no
 C2      H22        1.091(7)                     .       .                   no
 C3      H3         1.092(5)                     .       .                   no
 C4      H41        1.083(7)                     .       .                   no
 C4      H42        1.086(8)                     .       .                   no
 C5      H5         1.095(6)                     .       .                   no
 C6      H61        1.091(7)                     .       .                   no
 C6      H62        1.093(5)                     .       .                   no
 C7      H71        1.090(7)                     .       .                   no
 C7      H72        1.090(5)                     .       .                   no
 C8      H81        1.086(5)                     .       .                   no
 C8      H82        1.094(5)                     .       .                   no
 C10     H101       1.088(7)                     .       .                   no
 C10     H102       1.092(7)                     .       .                   no
 C11     H111        1.10(3)                     .       .                   no
 C11     H112        1.10(3)                     .       .                   no
 C11     H113        1.09(2)                     .       .                   no
 C12     H121      1.088(14)                     .       .                   no
 C12     H122        1.09(3)                     .       .                   no
 C12     H123        1.10(5)                     .       .                   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
 C6      C1      C8         109.5(3)             .       .       .           no
 C6      C1      C10        108.7(3)             .       .       .           no
 C6      C1      C11        108.4(4)             .       .       .           no
 C8      C1      C10        107.6(3)             .       .       .           no
 C8      C1      C11        111.3(4)             .       .       .           no
 C10     C1      C11        111.3(4)             .       .       .           no
 C3      C2      C9         110.5(4)             .       .       .           no
 C2      C3      C4         109.5(3)             .       .       .           no
 C2      C3      C6         109.5(3)             .       .       .           no
 C4      C3      C6         109.4(4)             .       .       .           no
 C3      C4      C5         109.9(2)             .       .       .           no
 C4      C5      C7         108.3(4)             .       .       .           no
 C4      C5      C10        110.2(3)             .       .       .           no
 C7      C5      C10        109.8(3)             .       .       .           no
 C1      C6      C3         110.4(3)             .       .       .           no
 C5      C7      C9         110.6(3)             .       .       .           no
 C1      C8      C9         111.6(3)             .       .       .           no
 C2      C9      C7         108.7(3)             .       .       .           no
 C2      C9      C8         108.1(3)             .       .       .           no
 C2      C9      C12        109.3(3)             .       .       .           no
 C7      C9      C8         108.1(3)             .       .       .           no
 C7      C9      C12        109.5(4)             .       .       .           no
 C8      C9      C12        113.1(3)             .       .       .           no
 C1      C10     C5         110.1(4)             .       .       .           no
 C3      C2      H21        110.9(5)             .       .       .           no
 C3      C2      H22        109.0(4)             .       .       .           no
 C9      C2      H21        109.2(5)             .       .       .           no
 C9      C2      H22        110.3(4)             .       .       .           no
 H21     C2      H22        106.8(6)             .       .       .           no
 C2      C3      H3         110.5(6)             .       .       .           no
 C4      C3      H3         109.4(3)             .       .       .           no
 C6      C3      H3         108.5(4)             .       .       .           no
 C3      C4      H41        110.4(4)             .       .       .           no
 C3      C4      H42        109.4(5)             .       .       .           no
 C5      C4      H41        109.6(5)             .       .       .           no
 C5      C4      H42        110.6(4)             .       .       .           no
 H41     C4      H42        106.9(5)             .       .       .           no
 C4      C5      H5         109.4(3)             .       .       .           no
 C7      C5      H5         109.8(4)             .       .       .           no
 C10     C5      H5         109.4(5)             .       .       .           no
 C1      C6      H61        109.8(5)             .       .       .           no
 C1      C6      H62        110.5(3)             .       .       .           no
 C3      C6      H61        109.9(4)             .       .       .           no
 C3      C6      H62        109.7(5)             .       .       .           no
 H61     C6      H62        106.5(5)             .       .       .           no
 C5      C7      H71        110.5(4)             .       .       .           no
 C5      C7      H72        109.2(5)             .       .       .           no
 C9      C7      H71        109.2(5)             .       .       .           no
 C9      C7      H72        110.7(3)             .       .       .           no
 H71     C7      H72        106.6(5)             .       .       .           no
 C1      C8      H81        109.1(4)             .       .       .           no
 C1      C8      H82        110.4(5)             .       .       .           no
 C9      C8      H81        108.8(5)             .       .       .           no
 C9      C8      H82        109.5(4)             .       .       .           no
 H81     C8      H82        107.3(4)             .       .       .           no
 C1      C10     H101       110.6(5)             .       .       .           no
 C1      C10     H102       110.0(5)             .       .       .           no
 C5      C10     H101       109.4(5)             .       .       .           no
 C5      C10     H102       110.2(5)             .       .       .           no
 H101    C10     H102       106.7(6)             .       .       .           no
 C1      C11     H111         112(3)             .       .       .           no
 C1      C11     H112      110.4(18)             .       .       .           no
 C1      C11     H113         111(2)             .       .       .           no
 H111    C11     H112         108(4)             .       .       .           no
 H111    C11     H113         108(4)             .       .       .           no
 H112    C11     H113         108(3)             .       .       .           no
 C9      C12     H121      109.8(11)             .       .       .           no
 C9      C12     H122      112.1(18)             .       .       .           no
 C9      C12     H123         113(2)             .       .       .           no
 H121    C12     H122         108(4)             .       .       .           no
 H121    C12     H123         107(3)             .       .       .           no
 H122    C12     H123         108(4)             .       .       .           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
 C8      C1      C6      C3          57.5(4)     .       .       .       .   no
 C10     C1      C6      C3         -59.8(4)     .       .       .       .   no
 C11     C1      C6      C3         179.0(4)     .       .       .       .   no
 C6      C1      C8      C9         -57.5(4)     .       .       .       .   no
 C10     C1      C8      C9          60.5(4)     .       .       .       .   no
 C11     C1      C8      C9        -177.3(4)     .       .       .       .   no
 C6      C1      C10     C5          58.5(4)     .       .       .       .   no
 C8      C1      C10     C5         -60.0(4)     .       .       .       .   no
 C11     C1      C10     C5         177.9(4)     .       .       .       .   no
 C9      C2      C3      C4         -58.8(5)     .       .       .       .   no
 C9      C2      C3      C6          61.1(4)     .       .       .       .   no
 C3      C2      C9      C7          57.5(4)     .       .       .       .   no
 C3      C2      C9      C8         -59.5(4)     .       .       .       .   no
 C3      C2      C9      C12        177.0(4)     .       .       .       .   no
 C2      C3      C4      C5          60.6(5)     .       .       .       .   no
 C6      C3      C4      C5         -59.4(4)     .       .       .       .   no
 C2      C3      C6      C1         -59.6(4)     .       .       .       .   no
 C4      C3      C6      C1          60.4(3)     .       .       .       .   no
 C3      C4      C5      C7         -61.3(4)     .       .       .       .   no
 C3      C4      C5      C10         58.8(5)     .       .       .       .   no
 C4      C5      C7      C9          60.9(4)     .       .       .       .   no
 C10     C5      C7      C9         -59.5(4)     .       .       .       .   no
 C4      C5      C10     C1         -58.7(4)     .       .       .       .   no
 C7      C5      C10     C1          60.5(4)     .       .       .       .   no
 C5      C7      C9      C2         -59.1(4)     .       .       .       .   no
 C5      C7      C9      C8          58.0(4)     .       .       .       .   no
 C5      C7      C9      C12       -178.4(3)     .       .       .       .   no
 C1      C8      C9      C2          58.0(4)     .       .       .       .   no
 C1      C8      C9      C7         -59.4(3)     .       .       .       .   no
 C1      C8      C9      C12        179.2(3)     .       .       .       .   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
 C4      C8         3.586(4)                     .       .                   no
 C6      C7         3.599(5)                     .       .                   no
 C7      C6         3.599(5)                     .       .                   no
 C8      C4         3.586(4)                     .       .                   no
 C4      H81        3.051(6)                     .     2_645                 no
 C6      H113        2.88(2)                     .     4_554                 no
 C11     H121        2.95(4)                     .     1_455                 no
 C11     H5         3.087(9)                     .     2_555                 no
 H3      H42       2.332(10)                     .     3_655                 no
 H5      C11        3.087(9)                     .     2_545                 no
 H5      H22        2.405(6)                     .     2_645                 no
 H21     H42        2.598(8)                     .       .                   no
 H21     H121        2.32(3)                     .       .                   no
 H22     H62        2.560(8)                     .       .                   no
 H22     H81        2.559(7)                     .       .                   no
 H22     H112        2.53(2)                     .     1_655                 no
 H22     H5         2.405(6)                     .     2_655                 no
 H41     H61        2.578(7)                     .       .                   no
 H41     H41        2.594(9)                     .     3_555                 no
 H41     H61        2.330(8)                     .     3_555                 no
 H41     H101       2.311(7)                     .     3_555                 no
 H42     H21        2.598(8)                     .       .                   no
 H42     H71        2.541(7)                     .       .                   no
 H42     H81        2.213(6)                     .     2_645                 no
 H42     H3        2.332(10)                     .     3_655                 no
 H61     H41        2.578(7)                     .       .                   no
 H61     H101       2.599(8)                     .       .                   no
 H61     H41        2.330(8)                     .     3_555                 no
 H61     H113        2.42(3)                     .     4_554                 no
 H62     H22        2.560(8)                     .       .                   no
 H62     H111        2.47(6)                     .       .                   no
 H62     H71        2.347(6)                     .     2_655                 no
 H71     H42        2.541(7)                     .       .                   no
 H71     H62        2.347(6)                     .     2_645                 no
 H71     H81        2.363(6)                     .     2_645                 no
 H72     H102       2.591(9)                     .       .                   no
 H72     H123        2.47(4)                     .       .                   no
 H72     H72        2.170(6)                     .     3_656                 no
 H72     H82        2.462(5)                     .     3_656                 no
 H81     H22        2.559(7)                     .       .                   no
 H81     H122        2.51(4)                     .       .                   no
 H81     C4         3.051(6)                     .     2_655                 no
 H81     H42        2.213(6)                     .     2_655                 no
 H81     H71        2.363(6)                     .     2_655                 no
 H82     H102       2.564(8)                     .       .                   no
 H82     H113        2.56(5)                     .       .                   no
 H82     H72        2.462(5)                     .     3_656                 no
 H101    H61        2.599(8)                     .       .                   no
 H101    H112        2.52(4)                     .       .                   no
 H101    H41        2.311(7)                     .     3_555                 no
 H102    H72        2.591(9)                     .       .                   no
 H102    H82        2.564(8)                     .       .                   no
 H102    H123        2.32(4)                     .     3_656                 no
 H111    H62         2.47(6)                     .       .                   no
 H112    H22         2.53(2)                     .     1_455                 no
 H112    H101        2.52(4)                     .       .                   no
 H113    H82         2.56(5)                     .       .                   no
 H113    H121        2.46(7)                     .     1_455                 no
 H113    C6        2.876(19)                     .     4_555                 no
 H113    H61         2.42(3)                     .     4_555                 no
 H121    C11         2.95(4)                     .     1_655                 no
 H121    H21         2.32(3)                     .       .                   no
 H121    H113        2.46(7)                     .     1_655                 no
 H122    H81         2.51(4)                     .       .                   no
 H123    H72         2.47(4)                     .       .                   no
 H123    H102        2.32(4)                     .     3_656                 no


#_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_PLAT340
#;
#PROBLEM: low bond precision and long C-H bond
#REPLY: Rigid Body Molecule minimized with forcefield program
#;
#_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
#;