A Rare L1D + R1D →3D Luminescent Dense Polymer as Multifunctional Sensor to Nitro Aromatic Compounds, Cu2+, and Bases
Pang, Ling-Yan; Yang, Guo-Ping; Jin, Jun-Cheng; Kang, Meng; Fu, Ai-Yun; Wang, Yao-Yu; Shi, Qi-Zhen; Crystal Growth & Design 14 (2014) 2954–; doi:10.1021/cg5002418

data_4510941
_publ_section_title
;
 A Rare L1D + R1D \\rightarrow 3D Luminescent Dense Polymer as
 Multifunctional Sensor to Nitro Aromatic Compounds, Cu2+, and Bases
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2954
_journal_paper_doi               10.1021/cg5002418
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C35 H24 Cd N2 O8'
_chemical_formula_weight         712.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2220(15)
_cell_length_b                   12.2220(15)
_cell_length_c                   41.159(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6148.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            14742
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_correction_T_min  0.8025
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+5.6663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2605
_reflns_number_total             2751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5002418_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4510941.cif.'
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               4510941