data_DIBrAdaRietveld294k

_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-dibromoAdamantane' 
_chemical_formula_moiety          'C10 H14 Br2 '
_chemical_formula_sum             'C10 H14 Br2'
_chemical_formula_weight          294.01

_symmetry_space_group_name_H-M    'P n m a'
_symmetry_space_group_name_Hall   '-P 2ac 2n'
_symmetry_Int_Tables_number       62
_symmetry_cell_setting            orthorhombic

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 1/2-x,-y,1/2+z
   3 1/2+x,1/2-y,1/2-z
   4 -x,1/2+y,-z
   5 -x,-y,-z
   6 1/2+x,y,1/2-z
   7 1/2-x,1/2+y,1/2+z
   8 x,1/2-y,z

_cell_length_a                       14.9792(9)
_cell_length_b                       9.7677(6)
_cell_length_c                       7.2734(5)
_cell_angle_alpha                    90
_cell_angle_beta                     90
_cell_angle_gamma                    90
_cell_volume                         1064.19(12)
_cell_formula_units_Z                4
_cell_measurement_temperature        294(1)
_cell_measurement_theta_min          6.5
_cell_measurement_theta_max          40

_exptl_crystal_density_diffrn        1.835
_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
C4     C     0.0191(2)   0.38064(0)   0.2505(3)   0.05000  Uiso   1.00
C5     C     0.1056(2)   0.38061(0)   0.1305(3)   0.05000  Uiso   1.00
C6     C     0.1894(2)   0.38064(0)   0.2585(3)   0.05000  Uiso   1.00
H41    H    -0.0398(2)   0.38276(0)   0.1617(3)   0.05000  Uiso   1.00
H42    H     0.0170(2)   0.47289(0)   0.3356(3)   0.05000  Uiso   1.00
H5     H     0.1066(2)   0.47205(0)   0.0437(3)   0.05000  Uiso   1.00
H61    H     0.2502(2)   0.38276(0)   0.1754(3)   0.05000  Uiso   1.00
H62    H     0.1896(2)   0.47289(0)   0.3438(3)   0.05000  Uiso   1.00
H2     H     0.1005(2)   0.15983(0)   0.5917(3)   0.05000  Uiso   1.00
C3     C     0.0175(2)   0.25000(0)   0.3748(3)   0.05000  Uiso   1.00
C1     C     0.1882(2)   0.25000(0)   0.3829(3)   0.05000  Uiso   1.00
C2     C     0.1015(2)   0.25000(0)   0.5025(3)   0.05000  Uiso   1.00
C7     C     0.1070(2)   0.25000(0)   0.0065(3)   0.05000  Uiso   1.00
H71    H     0.0493(2)   0.25000(0)  -0.0856(3)   0.05000  Uiso   1.00
H72    H     0.1667(2)   0.25000(0)  -0.0800(3)   0.05000  Uiso   1.00
Br2    Br   -0.0896(2)   0.25000(0)   0.5233(3)   0.05000  Uiso   1.00
Br1    Br    0.2919(2)   0.25000(0)   0.5413(3)   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
 Br1     C1         1.934(4)                     .       .                   yes
 Br2     C3         1.934(4)                     .       .                   yes
 C1      C2         1.563(4)                     .       .                   no
 C1      C6       1.5644(18)                     .       .                   no
 C1      C6       1.5644(18)                     .     8_555                 no
 C2      C3         1.564(4)                     .       .                   no
 C3      C4       1.5641(18)                     .       .                   no
 C3      C4       1.5641(18)                     .     8_555                 no
 C4      C5         1.562(4)                     .       .                   no
 C5      C6         1.563(4)                     .       .                   no
 C5      C7       1.5625(18)                     .       .                   no
 C2      H2       1.0940(18)                     .       .                   no
 C2      H2       1.0940(18)                     .     8_555                 no
 C4      H41        1.094(4)                     .       .                   no
 C4      H42      1.0936(18)                     .       .                   no
 C5      H5       1.0939(18)                     .       .                   no
 C6      H61        1.093(4)                     .       .                   no
 C6      H62      1.0940(18)                     .       .                   no
 C7      H71        1.094(4)                     .       .                   no
 C7      H72        1.093(4)                     .       .                   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
 Br1     C1      C2       109.62(17)             .       .       .           yes
 Br1     C1      C6       109.59(16)             .       .       .           yes
 Br1     C1      C6       109.59(16)             .       .     8_555         yes
 C2      C1      C6       109.36(17)             .       .       .           no
 C2      C1      C6       109.36(17)             .       .     8_555         no
 C6      C1      C6       109.31(16)             .       .     8_555         no
 C1      C2      C3       109.75(18)             .       .       .           no
 Br2     C3      C2       109.62(17)             .       .       .           yes
 Br2     C3      C4       109.61(16)             .       .       .           yes
 Br2     C3      C4       109.61(16)             .       .     8_555         yes
 C2      C3      C4       109.33(17)             .       .       .           no
 C2      C3      C4       109.33(17)             .       .     8_555         no
 C4      C3      C4       109.35(16)             .       .     8_555         no
 C3      C4      C5       109.60(17)             .       .       .           no
 C4      C5      C6       109.47(18)             .       .       .           no
 C4      C5      C7       109.50(17)             .       .       .           no
 C6      C5      C7       109.47(17)             .       .       .           no
 C1      C6      C5       109.58(17)             .       .       .           no
 C5      C7      C5       109.47(16)             .       .     8_555         no
 C1      C2      H2         110.0(2)             .       .       .           no
 C1      C2      H2         110.0(2)             .       .     8_555         no
 C3      C2      H2         110.0(2)             .       .       .           no
 C3      C2      H2         110.0(2)             .       .     8_555         no
 H2      C2      H2         107.2(2)             .       .     8_555         no
 C3      C4      H41      110.15(19)             .       .       .           no
 C3      C4      H42        110.2(2)             .       .       .           no
 C5      C4      H41        109.8(2)             .       .       .           no
 C5      C4      H42        109.9(2)             .       .       .           no
 H41     C4      H42        107.2(2)             .       .       .           no
 C4      C5      H5         109.5(2)             .       .       .           no
 C6      C5      H5         109.4(2)             .       .       .           no
 C7      C5      H5         109.5(2)             .       .       .           no
 C1      C6      H61      110.17(19)             .       .       .           no
 C1      C6      H62        110.1(2)             .       .       .           no
 C5      C6      H61        109.9(2)             .       .       .           no
 C5      C6      H62        109.9(2)             .       .       .           no
 H61     C6      H62        107.2(2)             .       .       .           no
 C5      C7      H71      110.06(18)             .       .       .           no
 C5      C7      H72      110.07(18)             .       .       .           no
 H71     C7      H72        107.1(3)             .       .       .           no
 C5      C7      H71      110.06(18)           8_555     .       .           no
 C5      C7      H72      110.07(18)           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
 Br1     C1      C2      C3           180.00     .       .       .       .   no
 C6      C1      C2      C3        59.83(14)     .       .       .       .   no
 Br1     C1      C6      C5       179.98(16)     .       .       .       .   no
 C2      C1      C6      C5         -59.8(2)     .       .       .       .   no
 C6      C1      C6      C5          59.9(3)   8_555     .       .       .   no
 C1      C2      C3      Br2          180.00     .       .       .       .   no
 C1      C2      C3      C4       -59.84(14)     .       .       .       .   no
 Br2     C3      C4      C5      -179.98(15)     .       .       .       .   no
 C2      C3      C4      C5          59.9(2)     .       .       .       .   no
 C4      C3      C4      C5         -59.8(3)   8_555     .       .       .   no
 C3      C4      C5      C6       -60.03(14)     .       .       .       .   no
 C3      C4      C5      C7          60.0(2)     .       .       .       .   no
 C4      C5      C6      C1        59.99(14)     .       .       .       .   no
 C7      C5      C6      C1         -60.0(2)     .       .       .       .   no
 C4      C5      C7      C5         -60.0(3)     .       .       .     8_555 no
 C6      C5      C7      C5          60.0(3)     .       .       .     8_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
 Br1     Br2        3.630(3)                     .     6_556                 no
 Br1     H41        3.196(4)                     .     6_555                 no
 Br1     H5         3.112(2)                     .     2_565                 no
 Br2     H61        3.087(4)                     .     3_455                 no
 Br2     H42      3.0923(18)                     .     4_546                 no
 Br2     H62        3.241(2)                     .     5_566                 no
 C2      H71        3.096(3)                     .     1_556                 no
 H2      H42        2.591(3)                     .     4_546                 no
 H2      H62        2.591(3)                     .     8_555                 no
 H5      H41        2.290(3)                     .     5_565                 no
 H41     H71        2.588(3)                     .       .                   no
 H41     H41       2.5935(2)                     .     8_555                 no
 H42     H62        2.586(4)                     .       .                   no
 H42     H42        2.502(3)                     .     5_566                 no
 H61     H72        2.588(3)                     .       .                   no
 H61     H61       2.5935(2)                     .     8_555                 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_PLAT880-PLAT881
#;
#PROBLEM: N0 datum for _diffrn_reflns_number and No Datum for _diffrn_reflns_av_R_equivalents
#REPLY : Global Powder Pattern diffraction Refinement
#;