Vapochromism associated with the changes in the molecular arrangement of organic crystals
Yamada, Shinji; Katsuki, Ayaka; Nojiri, Yuka; Tokugawa, Yoko; CrystEngComm 17 (2015) 1416–; doi:10.1039/C4CE01314J

data_7219210
_publ_section_title
;
 Vapochromism associated with the changes in the molecular arrangement of
 organic crystals
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1416
_journal_paper_doi               10.1039/C4CE01314J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C16 H18 Cl N O3'
_chemical_formula_sum            'C16 H18 Cl N O3'
_chemical_formula_weight         307.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2014-05-30 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                86.980(3)
_cell_angle_beta                 85.549(3)
_cell_angle_gamma                80.147(2)
_cell_formula_units_Z            2
_cell_length_a                   4.88516(18)
_cell_length_b                   8.6653(3)
_cell_length_c                   18.6176(7)
_cell_measurement_reflns_used    3575
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.77
_cell_volume                     773.52(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8223
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             324.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                1818
_reflns_number_total             2764
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ce01314j2.cif
_cod_data_source_block           AC-OEt-HCl-red-1
_cod_depositor_comments
'Adding full bibliography for 7219208--7219210.cif.'
_cod_database_code               7219210