Sodium ion association via bridging water molecules for different charged p-phosphonated calix[4]arene bilayers
Ling, Irene; Iyer, K. Swaminathan; Bond, Charles S.; Sobolev, Alexandre N.; Alias, Yatimah; Raston, Colin L.; CrystEngComm 14 (2012) 8541–; doi:10.1039/c2ce26207j

data_7214711
_publ_section_title
;
 Sodium ion association via bridging water molecules for different charged
 p-phosphonated calix[4]arene bilayers
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8541
_journal_paper_doi               10.1039/c2ce26207j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H23 O16 P4, C3 H49 N Na5 O22, 17(H2 O)'
_chemical_formula_sum            'C31 H106 N Na5 O55 P4'
_chemical_formula_weight         1612.00
_chemical_name_systematic
;
?
;
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_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
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_cell_angle_beta                 90.0
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_cell_formula_units_Z            2
_cell_length_a                   16.2938(4)
_cell_length_b                   16.3581(3)
_cell_length_c                   16.3290(4)
_cell_measurement_reflns_used    30360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.73
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_number            62012
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         11226
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                9008
_reflns_number_total             11226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26207j.txt
_cod_data_source_block           cmpnd01
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