#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:48:21 +0200 (vie 13 de oct de 2017) $
#$Revision: 201957 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/06/2010682.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010682
loop_
_publ_author_name
'Perić, Berislav'
'Kojić-Prodić, Biserka'
_publ_section_title
;
 4,4'-Dibromobenzophenone at 293 and 103K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              211
_journal_page_last               212
_journal_paper_doi               10.1107/S0108270199013839
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H8 Br2 O'
_chemical_formula_structural     'C13 H8 Br2 O'
_chemical_formula_sum            'C13 H8 Br2 O'
_chemical_formula_weight         339.99
_chemical_name_systematic
;
  4,4'-dibromobenzophenone
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3969(4)
_cell_length_b                   26.7030(9)
_cell_length_c                   6.0594(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.71
_cell_measurement_theta_min      43.90
_cell_volume                     1196.85(10)
_computing_cell_refinement       'CAD-4 EXPRESS and  CELDIM routine'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1996)'
_diffrn_ambient_temperature      295(3)
_diffrn_measured_fraction_theta_full .503
_diffrn_measured_fraction_theta_max .503
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focused sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            744
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        74.08
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.38
_exptl_absorpt_correction_T_max  .591
_exptl_absorpt_correction_T_min  .386
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(PLATON; Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .138
_exptl_crystal_size_min          .072
_refine_diff_density_max         .244
_refine_diff_density_min         -.251
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -.02(4)
_refine_ls_extinction_coef       .00085(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         679
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          .0342
_refine_ls_R_factor_gt           .0223
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0378P)²+0.3857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0658
_reflns_number_gt                581
_reflns_number_total             679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1339.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'C 2 -2yc'
_cod_database_code               2010682
_cod_database_fobs_code          2010682
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br .1008(4) .0463(3) .1034(4) .0032(2) -.0013(6) -.0070(3)
O .104(4) .078(3) .0298(18) .022(3) .0000 .0000
C1 .044(2) .055(3) .035(3) .0102(19) .0000 .0000
C2 .0340(15) .054(2) .0331(17) .0063(13) .0017(13) .0052(13)
C3 .0389(15) .0455(16) .0295(15) .0015(13) .0013(14) .0060(13)
C4 .0467(17) .0488(15) .0374(18) .0036(12) .0034(17) .0009(18)
C5 .0503(19) .0423(17) .056(2) .0051(14) -.0059(18) .0006(18)
C6 .055(2) .054(2) .060(2) -.0052(16) .007(2) .0173(18)
C7 .0407(18) .071(2) .039(2) .0031(17) .0074(14) .0142(16)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Br .27572(7) .044570(10) .60433(10) .0835(2) Uani 1.000 Br
O .25000 .25000 1.2615(7) .0706(18) Uani 1.000 O
C1 .25000 .25000 1.0600(8) .0447(16) Uani 1.000 C
C2 .2476(4) .20123(14) .9414(6) .0404(10) Uani 1.000 C
C3 .3244(4) .19552(12) .7313(5) .0380(9) Uani 1.000 C
C4 .3341(5) .14898(12) .6338(7) .0443(10) Uani 1.000 C
C5 .2629(5) .10770(14) .7433(7) .0495(11) Uani 1.000 C
C6 .1862(6) .11297(16) .9492(8) .0563(12) Uani 1.000 C
C7 .1792(5) .15910(17) 1.0471(6) .0502(11) Uani 1.000 C
H3 .366(4) .2235(12) .665(6) .038(9) Uiso 1.000 H
H4 .382(6) .1440(13) .489(7) .050(11) Uiso 1.000 H
H6 .141(6) .0841(16) 1.009(8) .069(13) Uiso 1.000 H
H7 .124(5) .1630(15) 1.192(6) .047(11) Uiso 1.000 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
7 -1 0
2 -24 0
1 -9 5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O C1 C2 . 118.9(2) no
O C1 C2 6_555 118.9(2) no
C2 C1 C2 6_555 122.2(4) no
C1 C2 C3 . 121.9(3) no
C1 C2 C7 . 119.4(3) no
C3 C2 C7 . 118.5(3) no
C2 C3 C4 . 120.6(3) no
C3 C4 C5 . 119.4(4) no
Br C5 C4 . 118.4(3) no
Br C5 C6 . 121.1(3) no
C4 C5 C6 . 120.5(4) no
C5 C6 C7 . 120.0(4) no
C2 C7 C6 . 121.0(4) no
C2 C3 H3 . 117(2) no
C4 C3 H3 . 123(2) no
C3 C4 H4 . 123(2) no
C5 C4 H4 . 118(2) no
C5 C6 H6 . 115(3) no
C7 C6 H6 . 125(3) no
C2 C7 H7 . 119(2) no
C6 C7 H7 . 120(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br C5 . . 1.887(4) no
O C1 . . 1.221(6) no
C1 C2 . . 1.488(4) no
C2 C3 . . 1.402(5) no
C2 C7 . . 1.390(6) no
C3 C4 . . 1.378(5) no
C4 C5 . . 1.390(5) no
C5 C6 . . 1.378(6) no
C6 C7 . . 1.368(6) no
C3 H3 . . .90(3) no
C4 H4 . . .96(4) no
C6 H6 . . .92(4) no
C7 H7 . . .97(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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O C1 C2 C3 . -151.4(2) no
O C1 C2 C7 . 23.9(3) no
C2 C1 C2 C3 6_555 28.6(4) no
C2 C1 C2 C7 6_555 -156.1(3) no
C1 C2 C3 C4 . 174.3(3) no
C7 C2 C3 C4 . -1.0(5) no
C1 C2 C7 C6 . -175.4(3) no
C3 C2 C7 C6 . .0(5) no
C2 C3 C4 C5 . 1.6(5) no
C3 C4 C5 Br . 179.3(3) no
C3 C4 C5 C6 . -1.2(6) no
Br C5 C6 C7 . 179.7(3) no
C4 C5 C6 C7 . .2(6) no
C5 C6 C7 C2 . .4(6) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 65700
