Submicro-polymer particles bearing imidazoline-2-selenone: dual mode adsorbents with color-sensing for halogens and mercury ions
Choi, Jaewon; Park, So Yeon; Yang, Hye Yun; Kim, Hae Jin; Ihm, Kyuwook; Nam, Jeong Ho; Ahn, Joung Real; Son, Seung Uk; Polymer Chemistry 2 (2011) 2512–; doi:10.1039/c1py00260k

data_1515749
_publ_section_title
;
 Submicro-polymer particles bearing imidazoline-2-selenone: dual mode
 adsorbents with color-sensing for halogens and mercury ions
;
_journal_issue                   11
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2512
_journal_paper_doi               10.1039/c1py00260k
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C11 H12 Cl2 Hg N2 Se'
_chemical_formula_sum            'C11 H12 Cl2 Hg N2 Se'
_chemical_formula_weight         522.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.088(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.858(4)
_cell_length_b                   16.147(8)
_cell_length_c                   10.691(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1426.7(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_sigmaI/netI    0.1992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11859
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    13.692
_exptl_absorpt_correction_T_max  0.2332
_exptl_absorpt_correction_T_min  0.1704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.203
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.0006(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   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                1742
_reflns_number_total             3498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1py00260k.txt
_cod_data_source_block           cjwp21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1426.8(10)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               1515749