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_7207969
_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            'C18 H15 Cl N4 O7'
_chemical_formula_weight         434.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 103.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8215(14)
_cell_length_b                   11.724(2)
_cell_length_c                   11.570(2)
_cell_measurement_temperature    293(2)
_cell_volume                     901.5(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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3840
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.02(2)
_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   1.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.698
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.1628
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4625
_refine_ls_wR_factor_ref         0.4937
_reflns_number_gt                890
_reflns_number_total             1482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06702a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7207969