Synthesis, solid state structures and interfacial properties of new para-phosphonato-O-alkoxy-calix[8]arene derivatives
Perret, Florent; Suwinska, Kinga; Bertino Ghera, Bernard; Parrot-Lopez, Hélène; Coleman, Anthony W.; New Journal of Chemistry 31 (2007) 893–900; doi:10.1039/b616480n

data_7054166
_publ_section_title
;
 Synthesis, solid state structures and interfacial properties of new
 para-phosphonato-O-alkoxy-calix[8]arene derivatives
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              893
_journal_page_last               900
_journal_paper_doi               10.1039/b616480n
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C64 H56 Br8 O8 . H2 O1'
_chemical_formula_sum            'C64 H56 Br8 O9'
_chemical_formula_weight         1608.37
_chemical_name_common            awc8040_KS
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.521(6)
_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7192(7)
_cell_length_b                   26.300(1)
_cell_length_c                   15.251(2)
_cell_measurement_reflns_used    343537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.91
_cell_volume                     3496.1(6)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            342487
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0011(6)
_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   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1639P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2693
_reflns_number_gt                2800
_reflns_number_total             4980
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b616480n.txt
_cod_data_source_block           awc8040_ks
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7054166