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_7102082
_publ_section_title
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 Two distinct anion-binding modes and their relative stabilities
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_journal_coden_ASTM              CHCOFS
_journal_issue                   32
_journal_name_full
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 Chemical Communications (Cambridge, United Kingdom)
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_journal_page_first              3401
_journal_page_last               3403
_journal_paper_doi               10.1039/b707032b
_journal_year                    2007
_chemical_formula_sum            'C82 H102 N8'
_chemical_formula_weight         1199.72
_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                 103.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.459(4)
_cell_length_b                   17.029(3)
_cell_length_c                   12.014(2)
_cell_measurement_reflns_used    10687
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.08
_cell_volume                     3673.2(13)
_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 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Silicon double crystal monochromator'
_diffrn_radiation_source         PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10687
_diffrn_reflns_theta_full        24.30
_diffrn_reflns_theta_max         24.30
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9874
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.037(5)
_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   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0946
_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^)+(0.1746P)^2^+3.5962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2885
_reflns_number_gt                4505
_reflns_number_total             5867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707032b.txt
_cod_data_source_block           p6_13mo
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7102082