The low-temperature phase of 1,3-dibromo-2,4,6-trimethylbenzene: a single-crystal neutron diffraction study at 120 and 14K
Hernandez, Olivier; Cousson, Alain; Plazanet, Marie; Nierlich, Martine; Meinnel, Jean; Acta Crystallographica Section C 59 (2003) o445–o450; doi:10.1107/S0108270103012666

data_2013420
_publ_section_title
;
 The low-temperature phase of 1,3-dibromo-2,4,6-trimethylbenzene: a
 single-crystal neutron diffraction study at 120 and 14K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o445
_journal_page_last               o450
_journal_paper_doi               10.1107/S0108270103012666
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C9 H10 Br2'
_chemical_formula_sum            'C9 H10 Br2'
_chemical_formula_weight         277.99
_chemical_name_common            DBM
_chemical_name_systematic
;
1,3-dibromo-2,4,6-trimethylbenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.87(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.721(14)
_cell_length_b                   14.46(3)
_cell_length_c                   8.924(17)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      41.0
_cell_measurement_theta_min      35.0
_cell_volume                     918(3)
_computing_data_reduction        'PRON (Scherf, 1998)'
_computing_molecular_graphics
;
  CAMERON (Watkin, Prout & Pearce, 1999b)
;
_computing_publication_material
;
CRYSTALS (Watkin et al., 1999a)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 1999a)
;
_diffrn_ambient_temperature      120.0(10)
_diffrn_measurement_device_type
'       Orph\'ee reactor (Saclay, France): 5C2 four-circle'
_diffrn_measurement_method       '        \w scans'
_diffrn_radiation_monochromator  copper_(2_2_0)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         Orph\'ee_reactor_Saclay_France
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     0.83080
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3242
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  450
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             144.056
_exptl_crystal_size_max          3.5
_exptl_crystal_size_mid          3.0
_exptl_crystal_size_min          3.0
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.17
_refine_ls_extinction_coef       13.2(4)
_refine_ls_extinction_method
;
Eq. 22, Larson, 1970
;
_refine_ls_goodness_of_fit_ref   1.0624
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1490
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000397
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin, 1979,
  1.93    -3.51     1.59    -1.06
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0235
_reflns_number_gt                1490
_reflns_number_total             2547
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fa1013.cif
_cod_data_source_block           120K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013420
_cod_database_fobs_code          2013420