Bismuth-rhodamine: a new red light-excitable photosensitizer
Hirayama, Tasuku; Mukaimine, Akari; Nishigaki, Kenta; Tsuboi, Hitomi; Hirosawa, Shusaku; Okuda, Kensuke; Ebihara, Masahiro; Nagasawa, Hideko; Dalton Trans.  (2017) –; doi:10.1039/C7DT03194G

data_7044325
_publ_section_title
;
 Bismuth-rhodamine: a new red light-excitable photosensitizer
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03194G
_journal_year                    2017
_chemical_compound_source        n.a.
_chemical_formula_moiety         C30H30BiN2
_chemical_formula_sum            'C32 H33 Bi F6 N3 P'
_chemical_formula_weight         813.56
_chemical_melting_point          ?
_chemical_name_common            BiR
_chemical_name_systematic
N-(7-(dimethylamino)-5-phenyl-10-(o-tolyl)dibenzo[b,e]bismin-3(5H)-ylidene)-N-methylmethanaminium
_chemical_properties_physical    ', Photo-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-03 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                66.593(6)
_cell_angle_beta                 77.962(6)
_cell_angle_gamma                70.259(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7064(18)
_cell_length_b                   11.8965(17)
_cell_length_c                   14.505(2)
_cell_measurement_reflns_used    4697
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      3.0721
_cell_volume                     1589.9(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'AFC7R Mercury CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12952
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.072
_exptl_absorpt_coefficient_mu    5.657
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       Prism
_exptl_crystal_F_000             796
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.5008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6291
_reflns_number_total             7179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03194g2.cif
_cod_data_source_block           BiR1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7044325
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.397
_shelx_estimated_absorpt_t_max   0.397
_shelx_res_checksum              7610