Lithium-Based 3D Coordination Polymer with Hydrophilic Structure for Sensing of Solvent Molecules
Liu, Ying-Ya; Zhang, Jian; Xu, Fen; Sun, Li-Xian; Zhang, Tao; You, Wan-Sheng; Zhao, Yi; Zeng, Julan; Cao, Zhong; Yang, Daowu; Crystal Growth & Design 8 (2008) 3127–; doi:10.1021/cg701173x

data_4503476
_publ_section_title
;
 Lithium-Based 3D Coordination Polymer with Hydrophilic Structure for
 Sensing of Solvent Molecules
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3127
_journal_paper_doi               10.1021/cg701173x
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C9.5 H9.5 Li2 N0.5 O5.5'
_chemical_formula_weight         232.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                   13.359(5)
_cell_length_b                   13.845(5)
_cell_length_c                   12.817(5)
_cell_measurement_reflns_used    5518
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.0762
_cell_measurement_theta_min      0.982737
_cell_volume                     2370.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6197
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       0.013(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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1617P)^2^+0.6416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2261
_reflns_number_gt                1966
_reflns_number_total             2216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701173x-file004.cif
_cod_data_source_block           you1
_cod_original_cell_volume        2370.6(16)
_cod_original_sg_symbol_H-M      C222(1)
_cod_original_formula_sum        'C9.50 H9.50 Li2 N0.50 O5.50'
_cod_database_code               4503476