The effect of mechano-stimuli on the amorphous-to-crystalline transition of mechanochromic luminescent materials
Lv, Yun; Liu, Yang; Ye, Xin; Liu, Guangfeng; Tao, Xutang; CrystEngComm 17 (2015) 526–; doi:10.1039/C4CE01212G

data_7218069
_publ_section_title
;
 The effect of mechano-stimuli on the amorphous-to-crystalline transition
 of mechanochromic luminescent materials
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              526
_journal_paper_doi               10.1039/C4CE01212G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C56 H58 Br2'
_chemical_formula_sum            'C56 H58 Br2'
_chemical_formula_weight         890.84
_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                98.677(2)
_cell_angle_beta                 92.478(2)
_cell_angle_gamma                104.114(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6456(16)
_cell_length_b                   12.310(2)
_cell_length_c                   22.758(4)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.44
_cell_volume                     2314.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22276
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.9159
_exptl_absorpt_correction_T_min  0.5249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.415
_refine_diff_density_min         -2.185
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7919
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+9.9111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                5309
_reflns_number_total             7919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01212g2.cif
_cod_data_source_block           lvyun0902
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 7218069--7218071.cif.
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7218069