Anion‒π interactions in new electron-deficient π systems: the relevance to solid phosphorescent colors
Yong, Guo-Ping; Zhang, Yi-Man; She, Wen-Long; CrystEngComm 14 (2012) 3923–; doi:10.1039/c2ce06702a

data_7207968
_publ_section_title
;
 Anion--\p interactions in new electron-deficient \p systems: the
 relevance to solid phosphorescent colors
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3923
_journal_paper_doi               10.1039/c2ce06702a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C10 H13 Cl N2 O5'
_chemical_formula_weight         276.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.91(3)
_cell_angle_beta                 74.11(3)
_cell_angle_gamma                69.67(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1069(16)
_cell_length_b                   9.2546(19)
_cell_length_c                   9.999(2)
_cell_measurement_temperature    293(2)
_cell_volume                     630.0(3)
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5296
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0775
_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^)+(0.0684P)^2^+1.7356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                1892
_reflns_number_total             2142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06702a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207968