Recognition Preference of Rhodamine-Thiospirolactams for Mercury(II) in Aqueous Solution
Huang, Wei; Song, Chunxia; He, Cheng; Lv, Guojun; Hu, Xiaoyue; Zhu, Xiang; Duan, Chunying; Inorganic Chemistry 48 (2009) 5061–5072; doi:10.1021/ic8015657

data_4302256
_publ_section_title
;
 Recognition Preference of Rhodamine-Thiospirolactams for Mercury(II) in
 Aqueous Solution
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5061
_journal_page_last               5072
_journal_paper_doi               10.1021/ic8015657
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C34 H35 N5 O S'
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 115.556(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0545(15)
_cell_length_b                   12.2284(14)
_cell_length_c                   17.1902(16)
_cell_measurement_temperature    273(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
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_reflns_number_gt                2669
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_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338661
_cod_data_source_file            ic8015657_si_002.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3044.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302256