A coumarin chalcone ratiometric fluorescent probe for hydrazine based on deprotection, addition and succent cyclization mechanism
Xing, Miaomiao; Wang, Kangnan; Wu, Xiang-Wen; Ma, Shuyue; Cao, Duxia; Guan, Ruifang; Liu, Zhiqiang; Chemical Communications  (2019) –; doi:10.1039/C9CC08174G

data_7124527
_publ_section_title
;
 A coumarin chalcone ratiometric fluorescent probe for hydrazine based on
 deprotection, addition and succent cyclization mechanism
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08174G
_journal_year                    2019
_chemical_formula_sum            'C27 H27 N O6'
_chemical_formula_weight         461.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-26 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1938(3)
_cell_length_b                   9.8306(2)
_cell_length_c                   17.9027(3)
_cell_measurement_reflns_used    6455
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      63.65
_cell_measurement_theta_min      5.16
_cell_volume                     2447.10(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11170
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        63.702
_diffrn_reflns_theta_max         63.702
_diffrn_reflns_theta_min         5.158
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.3792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3175
_reflns_number_total             3890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08174g2.cif
_cod_data_source_block           3-sad
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7124527
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.880
_exptl_absorpt_special_details
;
about 2 hours for data collection, 
with scale.
;
_shelx_res_checksum              73406