Sterically induced polymorphism: ON–OFF control of excited-state intramolecular proton transfer (ESIPT) luminescence of 1-methyl-2-(2′-hydroxyphenyl)benzimidazole
Shida, Toshihide; Mutai, Toshiki; Araki, Koji; CrystEngComm 15 (2013) 10179–; doi:10.1039/c3ce41742e

data_7214602
_publ_section_title
;
 Sterically induced polymorphism: ON--OFF control of excited-state
 intramolecular proton transfer (ESIPT) luminescence of
 1-methyl-2-(2&#x2032;-hydroxyphenyl)benzimidazole
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10179
_journal_paper_doi               10.1039/c3ce41742e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C14 H12 N2 O'
_chemical_formula_sum            'C14 H12 N2 O'
_chemical_formula_weight         224.26
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.615(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.516(1)
_cell_length_b                   15.318(1)
_cell_length_c                   11.199(1)
_cell_measurement_reflns_used    10352
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.20
_cell_measurement_theta_min      5.22
_cell_volume                     1172.2(2)
_computing_cell_refinement       Scalepack
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    maXus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'MacScience DIPLabo'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10352
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.20
_diffrn_reflns_theta_min         5.22
_diffrn_standards_decay_%        NONE
_diffrn_standards_interval_count NONE
_diffrn_standards_interval_time  NONE
_diffrn_standards_number         NONE
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'abscor (MacScience Co. Ltd., 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.3870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                2102
_reflns_number_total             2305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41742e.txt
_cod_data_source_block           MeHBINL
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214602