Isolation and Stabilization of a Pheromone in Crystalline Molecular Capsules
Xiao, Wenchang; Hu, Chunhua; Ward, Michael D.; Crystal Growth & Design 13 (2013) 3197–; doi:10.1021/cg4005906

data_4510737
_publ_section_title
;
 Isolation and Stabilization of a Pheromone in Crystalline Molecular
 Capsules
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3197
_journal_paper_doi               10.1021/cg4005906
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C32.6 H30.55 N2.78 O16.81 S4'
_chemical_formula_weight         858.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 109.559(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.150(4)
_cell_length_b                   18.254(3)
_cell_length_c                   15.735(3)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.26
_cell_volume                     5724.3(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.523
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.523
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30157
_diffrn_reflns_point_group_measured_fraction_full 0.523
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         19.996
_diffrn_reflns_theta_min         1.373
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.097
_platon_squeeze_details
;
R factors from the data before SQUEEZE:
_refine_ls_R_factor_all           0.2772 
_refine_ls_R_factor_gt            0.2603 
_refine_ls_wR_factor_ref          0.6108 
_refine_ls_wR_factor_gt           0.5839 
;
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1560P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2667
_refine_ls_wR_factor_ref         0.2839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1620
_reflns_number_total             2798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg4005906_si_002.cif
_cod_data_source_block           11mdw23xsq
_cod_original_formula_sum        'C32.60 H30.55 N2.78 O16.81 S4'
_cod_database_code               4510737
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.979