Inherently chiral phosphonatocavitands as artificial chemo- and enantio-selective receptors of natural ammoniums.
Vachon, Jérôme; Harthong, Steven; Jeanneau, Erwann; Aronica, Christophe; Vanthuyne, Nicolas; Roussel, Christian; Dutasta, Jean-Pierre; Organic & biomolecular chemistry 9 (2011) 5086–5091; doi:10.1039/c1ob05194f

data_7151920
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Inherently chiral phosphonatocavitands as artificial chemo- and
 enantio-selective receptors of natural ammoniums.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5086
_journal_page_last               5091
_journal_paper_doi               10.1039/c1ob05194f
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C85 H118 O10 P2, C H4 O, C H Cl3'
_chemical_formula_sum            'C87 H123 Cl3 O11 P2'
_chemical_formula_weight         1513.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_date             11-04-07
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                95.810(2)
_cell_angle_beta                 95.876(2)
_cell_angle_gamma                90.902(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9557(4)
_cell_length_b                   15.3805(4)
_cell_length_c                   22.8398(6)
_cell_measurement_reflns_used    37338
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.1696
_cell_measurement_theta_min      3.6500
_cell_volume                     4154.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60303
_diffrn_reflns_theta_full        62.257
_diffrn_reflns_theta_max         62.257
_diffrn_reflns_theta_min         3.653
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.273
_refine_diff_density_max         2.55
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.0047086
_refine_ls_shift/su_mean         0.0001607
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.164E+04 0.256E+04 0.130E+04 323.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1992
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1992
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                11340
_reflns_number_total             13020
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      0.13
_oxford_refine_ls_r_factor_ref   0.0993
_oxford_refine_ls_scale          2.85(2)
_oxford_reflns_number_all        13020
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'jv10pseuo in P -1'
_cod_data_source_file            c1ob05194f.txt
_cod_data_source_block           2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7151920
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE O ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE O ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 23,X'S) H ( 232,X'S) H ( 231,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 32,X'S) H ( 321,X'S)
RIDE C ( 34,X'S) H ( 341,X'S)
RIDE C ( 35,X'S) H ( 352,X'S) H ( 351,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S)
RIDE C ( 37,X'S) H ( 371,X'S) H ( 372,X'S)
RIDE C ( 38,X'S) H ( 382,X'S) H ( 381,X'S)
RIDE C ( 39,X'S) H ( 392,X'S) H ( 391,X'S)
RIDE C ( 40,X'S) H ( 401,X'S) H ( 402,X'S)
RIDE C ( 41,X'S) H ( 412,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S)
RIDE C ( 43,X'S) H ( 432,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S)
RIDE C ( 45,X'S) H ( 453,X'S) H ( 452,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 48,X'S) H ( 481,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE C ( 51,X'S) H ( 511,X'S) H ( 512,X'S)
RIDE C ( 52,X'S) H ( 522,X'S) H ( 521,X'S)
RIDE C ( 53,X'S) H ( 532,X'S) H ( 531,X'S)
RIDE C ( 54,X'S) H ( 541,X'S) H ( 542,X'S)
RIDE C ( 55,X'S) H ( 551,X'S) H ( 552,X'S)
RIDE C ( 56,X'S) H ( 562,X'S) H ( 561,X'S)
RIDE C ( 57,X'S) H ( 572,X'S) H ( 571,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S)
RIDE C ( 59,X'S) H ( 592,X'S) H ( 591,X'S)
RIDE C ( 60,X'S) H ( 601,X'S) H ( 602,X'S)
RIDE C ( 61,X'S) H ( 612,X'S) H ( 611,X'S) H ( 613,X'S)
RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S)
RIDE C ( 63,X'S) H ( 632,X'S) H ( 631,X'S)
RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S)
RIDE C ( 65,X'S) H ( 652,X'S) H ( 651,X'S)
RIDE C ( 66,X'S) H ( 661,X'S) H ( 662,X'S)
RIDE C ( 67,X'S) H ( 672,X'S) H ( 671,X'S)
RIDE C ( 68,X'S) H ( 682,X'S) H ( 681,X'S)
RIDE C ( 69,X'S) H ( 691,X'S) H ( 692,X'S)
RIDE C ( 70,X'S) H ( 701,X'S) H ( 702,X'S)
RIDE C ( 71,X'S) H ( 712,X'S) H ( 711,X'S)
RIDE C ( 72,X'S) H ( 723,X'S) H ( 722,X'S) H ( 721,X'S)
RIDE C ( 73,X'S) H ( 731,X'S) H ( 732,X'S)
RIDE C ( 74,X'S) H ( 742,X'S) H ( 741,X'S)
RIDE C ( 75,X'S) H ( 752,X'S) H ( 751,X'S)
RIDE C ( 76,X'S) H ( 761,X'S) H ( 762,X'S)
RIDE C ( 77,X'S) H ( 771,X'S) H ( 772,X'S)
RIDE C ( 78,X'S) H ( 782,X'S) H ( 781,X'S)
RIDE C ( 79,X'S) H ( 792,X'S) H ( 791,X'S)
RIDE C ( 80,X'S) H ( 801,X'S) H ( 802,X'S)
RIDE C ( 81,X'S) H ( 812,X'S) H ( 811,X'S)
RIDE C ( 82,X'S) H ( 821,X'S) H ( 822,X'S)
RIDE C ( 83,X'S) H ( 832,X'S) H ( 831,X'S) H ( 833,X'S)
RIDE C ( 86,X'S) H ( 861,X'S)
RIDE C ( 87,X'S) H ( 871,X'S)
RIDE C ( 88,X'S) H ( 881,X'S)
RIDE C ( 89,X'S) H ( 891,X'S)
RIDE C ( 90,X'S) H ( 901,X'S)
RIDE C ( 93,X'S) H ( 931,X'S)
RIDE C ( 94,X'S) H ( 941,X'S)
RIDE C ( 95,X'S) H ( 951,X'S)
RIDE C ( 96,X'S) H ( 961,X'S)
RIDE C ( 97,X'S) H ( 971,X'S)
RIDE O ( 104,X'S) H (1041,X'S)
RIDE C ( 105,X'S) H (1052,X'S) H (1051,X'S) H (1053,X'S)
RIDE C ( 1,X'S) H ( 11,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;