Twisting of the resorcinarene core due to solvent effects upon crystallization
Salorinne, Kirsi; Nissinen, Maija; CrystEngComm 11 (2009) 1572–; doi:10.1039/b902718a

data_7200994
_publ_section_title
;
 Twisting of the resorcinarene core due to solvent effects upon
 crystallization
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1572
_journal_paper_doi               10.1039/b902718a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C56 H76.5 O14.25'
_chemical_formula_weight         977.67
_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                90.00
_cell_angle_beta                 96.6360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3941(3)
_cell_length_b                   21.1462(5)
_cell_length_c                   17.3931(4)
_cell_measurement_temperature    173(2)
_cell_volume                     5258.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17078
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.7626
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'DENZO (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+3.1809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                7278
_reflns_number_total             9196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902718a.txt
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C56 H76.50 O14.25'
_cod_database_code               7200994