A novel organic salt with water/humidity-induced fluorescence switching and heat-induced coloration performance
Chen, Shuo-ping; Deng, Pu; Yuan, Chu-feng; Yuan, Liang-jie; CrystEngComm 15 (2013) 1414–; doi:10.1039/c2ce26457a

data_7209035
_publ_section_title
;
 A novel organic salt with water/humidity-induced fluorescence switching
 and heat-induced coloration performance
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1414
_journal_paper_doi               10.1039/c2ce26457a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C24 H27 N4 O10 P3'
_chemical_formula_weight         624.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.220(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.640(2)
_cell_length_b                   10.7221(19)
_cell_length_c                   18.581(3)
_cell_measurement_temperature    273(2)
_cell_volume                     2701.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16961
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0107(11)
_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   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0794P)^2^+1.3344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                4909
_reflns_number_total             6475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26457a.txt
_cod_data_source_block           110323csp2_0m
_cod_original_cell_volume        2701.6(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7209035