Colossal thermal expansion and negative thermal expansion in simple halogen bonded complexes
Jones, Richard H.; Knight, Kevin S.; Marshall, William G.; Clews, John; Darton, Richard J.; Pyatt, Daniel; Coles, Simon J.; Horton, Peter N.; CrystEngComm 16 (2014) 237–; doi:10.1039/c3ce41909f

data_7213566
_publ_section_title
;
 Colossal thermal expansion and negative thermal expansion in simple
 halogen bonded complexes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              237
_journal_paper_doi               10.1039/c3ce41909f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C5 D5 N1 I1 Br1'
_chemical_formula_sum            'C5 Br D5 I N'
_chemical_formula_weight         290.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.2979(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.26162(9)
_cell_length_b                   12.71748(28)
_cell_length_c                   13.95174(31)
_cell_measurement_temperature    110
_cell_volume                     748.23(3)
_diffrn_ambient_temperature      110
_diffrn_measurement_device_type  'ISIS HRPD '
_diffrn_radiation_monochromator  TOF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   Neutron
_diffrn_source_type              ?Spallation
_exptl_absorpt_correction_T_max  0.87729
_exptl_absorpt_correction_T_min  0.60101
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2013-07-11T01:56|MOD2A_phase1|richard_Jones||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_2theta_fixed            168.33
_pd_meas_number_of_points        4610
_pd_meas_scan_method             tof
_pd_phase_name                   Py-IBr
_pd_proc_info_datetime           2013-07-11T01:56:51
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.0155
_pd_proc_ls_prof_wR_expected     0.0072
_pd_proc_ls_prof_wR_factor       0.0175
_pd_proc_number_of_points        4610
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.88
_refine_ls_number_parameters     143
_refine_ls_R_Fsqd_factor         0.09156
_reflns_d_resolution_high        0.654
_reflns_d_resolution_low         2.539
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_total             2775
_cod_data_source_file            c3ce41909f.txt
_cod_data_source_block           MOD2A_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (32
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (19
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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_cell_volume        748.23(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C5 D5 Br I N'
_cod_database_code               7213566
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000