Sulfate templated assembly of neutral receptors in aqueous DMSO – orthogonal versus biplane structures
Krzysztof M. Bak; Michal J. Chmielewski; Chem.Commun. 50 (2014) 1305–; doi:10.1039/c3cc48463g

data_7111822
_publ_section_title
;
 Sulfate templated assembly of neutral receptors in aqueous DMSO --
 orthogonal versus biplane structures
;
_journal_name_full               Chem.Commun.
_journal_page_first              1305
_journal_paper_doi               10.1039/c3cc48463g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C86 H110 Cl6 N8 O8 S'
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_cell_angle_alpha                90.00
_cell_angle_beta                 112.216(2)
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_cell_formula_units_Z            8
_cell_length_a                   50.5530(9)
_cell_length_b                   12.8629(2)
_cell_length_c                   28.1196(4)
_cell_measurement_reflns_used    39690
_cell_measurement_temperature    100.(2)
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_cell_measurement_theta_min      1.6128
_cell_volume                     16927.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'ortep, Wingx, Mercury, Olex2'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.(2)
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_diffrn_measured_fraction_theta_full 0.985
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -66
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            77045
_diffrn_reflns_theta_full        27.50
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_exptl_absorpt_correction_T_min  0.9158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.578
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
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_refine_ls_number_reflns         20013
_refine_ls_number_restraints     36
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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^)+(0.0525P)^2^+36.3985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                15565
_reflns_number_total             20013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48463g.txt
_cod_data_source_block           kb13_xp
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111822