A Molecular Chameleon with Fluorescein and Rhodamine Spectroscopic Behaviors.
Li, Ling; Wang, Chunyan; Wu, Jianjian; Tse, Yu Chung; Cai, Yue-Peng; Wong, Keith Man-Chung; Inorganic chemistry 55 (2015) 205–; doi:10.1021/acs.inorgchem.5b02147

data_4344804
_publ_section_title
;
 A Molecular Chameleon with Fluorescein and Rhodamine Spectroscopic
 Behaviors.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              205
_journal_paper_doi               10.1021/acs.inorgchem.5b02147
_journal_volume                  55
_journal_year                    2015
_chemical_formula_moiety         '2(C38 H26 N O7), 3(C4 H10 O)'
_chemical_formula_sum            'C88 H82 N2 O17'
_chemical_formula_weight         1439.56
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                89.016(6)
_cell_angle_beta                 86.264(6)
_cell_angle_gamma                73.891(5)
_cell_formula_units_Z            1
_cell_length_a                   8.2867(2)
_cell_length_b                   9.9403(3)
_cell_length_c                   23.3563(16)
_cell_measurement_reflns_used    19146
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      6.50
_cell_volume                     1844.44(15)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r4'
_computing_data_collection       'CrystalClear-SM 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22873
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.520
_diffrn_reflns_theta_min         6.543
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0073(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+32.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3483
_refine_ls_wR_factor_ref         0.3784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4848
_reflns_number_total             6518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02147_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4344804
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2014-3
_shelx_res_checksum              96501
_shelx_hkl_checksum              45087