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_7054167
_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_sum            'C88 H104 Br8 O8'
_chemical_formula_weight         1928.99
_chemical_name_common            awc8044
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.079(1)
_cell_angle_beta                 90.820(1)
_cell_angle_gamma                114.725(1)
_cell_formula_units_Z            2
_cell_length_a                   15.8507(3)
_cell_length_b                   16.6896(3)
_cell_length_c                   18.4507(4)
_cell_measurement_reflns_used    68169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4184.80(15)
_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      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68169
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.761
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         18835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.119
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+39.1913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.181
_reflns_number_gt                13533
_reflns_number_total             18835
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b616480n.txt
_cod_data_source_block           awc8044
_cod_original_cell_volume        4186.09(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054167