Two distinct anion-binding modes and their relative stabilities
Kim, Nam-Kyun; Chang, Kyoung-Jin; Moon, Dohyun; Lah, Myoung Soo; Jeong, Kyu-Sung; Chemical Communications (Cambridge, United Kingdom)  (2007) 3401–3403; doi:10.1039/b707032b

data_7102081
_publ_section_title
;
 Two distinct anion-binding modes and their relative stabilities
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   32
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3401
_journal_page_last               3403
_journal_paper_doi               10.1039/b707032b
_journal_year                    2007
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.145(5)
_cell_angle_beta                 85.503(5)
_cell_angle_gamma                80.707(5)
_cell_formula_units_Z            2
_cell_length_a                   22.506(5)
_cell_length_b                   22.564(5)
_cell_length_c                   22.614(5)
_cell_measurement_reflns_used    35508
_cell_measurement_temperature    90(2)
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_cell_volume                     10283(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  'Pt coated Si double crystal monochromator'
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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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^)+(0.1267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
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_cod_data_source_file            b707032b.txt
_cod_data_source_block           p6_55tr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C230 H299 N24 O3.50'
_cod_database_code               7102081