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_7219208
_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         'C15 H16 Cl N O3 '
_chemical_formula_sum            'C15 H16 Cl N O3'
_chemical_formula_weight         293.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2014-05-30 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.0213(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.19126(15)
_cell_length_b                   33.4280(10)
_cell_length_c                   9.2170(3)
_cell_measurement_reflns_used    10511
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.0
_cell_volume                     1482.77(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23293
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.0036(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2669
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.2230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                2103
_reflns_number_total             2669
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ce01314j2.cif
_cod_data_source_block           '_PyChalconOMeHCl1'
_cod_depositor_comments
'Adding full bibliography for 7219208--7219210.cif.'
_cod_original_formula_sum        'C15 H16 Cl N O3 '
_cod_database_code               7219208