Solid-state and solution studies of bis-carboxylate binding by bis-amidinium calix[4]arenes†
Camiolo, Salvatore; Gale, Philip A.; Ogden, Mark I.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Perkin Transactions 2  (2001) 1294–; doi:10.1039/b102831f

data_7216971
_publ_section_title
;
 Solid-state and solution studies of bis-carboxylate binding by
 bis-amidinium calix[4]arenes&#x2020;
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1294
_journal_paper_doi               10.1039/b102831f
_journal_year                    2001
_chemical_formula_sum            'C71 H102 N4 O13'
_chemical_formula_weight         1219.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.522(5)
_cell_angle_beta                 100.971(5)
_cell_angle_gamma                95.754(5)
_cell_formula_units_Z            2
_cell_length_a                   10.569(3)
_cell_length_b                   12.071(3)
_cell_length_c                   27.334(7)
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    153
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.6
_cell_volume                     3389.1(15)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .079
_diffrn_reflns_av_sigmaI/netI    .15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34058
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .081
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
?                        
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .08
_refine_diff_density_max         .687
_refine_diff_density_min         -.474
_refine_ls_goodness_of_fit_all   1.311
_refine_ls_goodness_of_fit_ref   1.562
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     794
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .156
_refine_ls_R_factor_gt           .098
_refine_ls_shift/su_max          .032
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .123
_refine_ls_wR_factor_ref         .111
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         11.921
_reflns_Friedel_coverage         0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              31
_reflns_limit_l_min              -32
_reflns_number_gt                7123
_reflns_number_total             11868
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b102831f.txt
_cod_data_source_block           momal1
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7216971