Spontaneous symmetry-breaking in halogen-bonded, bent-core liquid crystals: observation of a chemically driven Iso-N-N* phase sequence.
Präsang, Carsten; Whitwood, Adrian C; Bruce, Duncan W; Chemical communications (Cambridge, England)  (2008) 2137–2139; doi:10.1039/b719555a

data_7103103
_publ_section_title
;
 Spontaneous symmetry-breaking in halogen-bonded, bent-core liquid
 crystals: observation of a chemically driven Iso-N-N* phase sequence.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2137
_journal_page_last               2139
_journal_paper_doi               10.1039/b719555a
_journal_year                    2008
_chemical_formula_moiety
'8(C19 H23 N O), 2(C4 H8 O), C4 H8 O, 4(C6 F4 I2)'
_chemical_formula_sum            'C188 H208 F16 I8 N8 O11'
_chemical_formula_weight         4074.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.206(12)
_cell_angle_beta                 82.332(12)
_cell_angle_gamma                89.607(12)
_cell_formula_units_Z            1
_cell_length_a                   9.217(5)
_cell_length_b                   14.835(9)
_cell_length_c                   32.431(19)
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.37
_cell_volume                     4394(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16353
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         0.63
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.794
_refine_diff_density_min         -2.544
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         12876
_refine_ls_number_restraints     724
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1377P)^2^+140.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2702
_refine_ls_wR_factor_ref         0.2854
_reflns_number_gt                9342
_reflns_number_total             12876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719555a.txt
_cod_data_source_block           dwb0617m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103103