Factors influencing solvent adduct formation by calixarenes in the solid state.
Asfari, Zouhair; Bilyk, Alexander; Bond, Cameron; Harrowfield, Jack M.; Koutsantonis, George A.; Lengkeek, Nigel; Mocerino, Mauro; Skelton, Brian W.; Sobolev, Alexandre N.; Strano, Simon; Vicens, Jacques; White, Allan H.; Organic & biomolecular chemistry 2 (2004) 387–396; doi:10.1039/b308214h

data_7151554
_publ_section_title
;
 Factors influencing solvent adduct formation by calixarenes in the
 solid state.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              387
_journal_page_last               396
_journal_paper_doi               10.1039/b308214h
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C29 H30 Cl3 N O4'
_chemical_formula_weight         562.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             99-04-16
_audit_creation_method           Xtal3.6
_cell_angle_alpha                61.561(2)
_cell_angle_beta                 69.877(2)
_cell_angle_gamma                74.679(2)
_cell_formula_units_Z            2
_cell_length_a                   11.187(2)
_cell_length_b                   12.038(2)
_cell_length_c                   12.244(2)
_cell_measurement_reflns_used    5836
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.4
_cell_volume                     1351.3(4)
_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(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max 1.0
_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  .021
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15258
_diffrn_reflns_theta_full        29.1
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .375
_exptl_absorpt_correction_T_max  .96
_exptl_absorpt_correction_T_min  .80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       wedge
_exptl_crystal_F_000             588
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .15
_refine_diff_density_max         .906
_refine_diff_density_min         -.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .943
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .063
_refine_ls_shift/su_mean         .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .047
_reflns_d_resolution_high        .729
_reflns_d_resolution_low         10.485
_reflns_Friedel_coverage         0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              -14
_reflns_number_gt                5077
_reflns_number_total             6575
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b308214h.txt
_cod_data_source_block           calox
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C29 H30 Cl3 N1 O4'
_cod_database_code               7151554