A coumarin-Meldrum's acid conjugate based chemodosimetric probe for cyanide
Hongda Li; Zhi Wen; Longyi Jin; Yuhe Kan; Bingzhu Yin; Chem.Commun. 48 (2012) 11659–; doi:10.1039/c2cc36838b

data_7108628
_publ_section_title
;
 A coumarin-Meldrum's acid conjugate based chemodosimetric probe for
 cyanide
;
_journal_name_full               Chem.Commun.
_journal_page_first              11659
_journal_paper_doi               10.1039/c2cc36838b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C22 H23 N O6'
_chemical_formula_weight         397.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.689(5)
_cell_length_b                   7.9853(16)
_cell_length_c                   18.998(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4191.7(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.2252
_diffrn_reflns_av_sigmaI/netI    0.1838
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13868
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9447
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.2751
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1606P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.3556
_reflns_number_gt                883
_reflns_number_total             3288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36838b.txt
_cod_data_source_block           shelxl
_cod_database_code               7108628