Molecular Dumbbell, Sandwich, and Paddle-Wheel Assembled with Methylresorcin[4]arene Cavitands and Organooxotin Clusters
Dong, Yun-Bo; Shi, Hua-Yu; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; Crystal Growth & Design 15 (2015) 1546–; doi:10.1021/acs.cgd.5b00099

data_4516284
_publ_section_title
;
 Molecular Dumbbell, Sandwich, and Paddle-Wheel Assembled with
 Methylresorcin[4]arene Cavitands and Organooxotin Clusters
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1546
_journal_paper_doi               10.1021/acs.cgd.5b00099
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C134 H204 O42 Sn12'
_chemical_formula_sum            'C134 H204 O42 Sn12'
_chemical_formula_weight         3911.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.435(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.9661(12)
_cell_length_b                   15.8372(9)
_cell_length_c                   23.0081(15)
_cell_measurement_reflns_used    8646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1710
_cell_measurement_theta_min      2.9712
_cell_volume                     7557.1(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         17414
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      3.975
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0634P)^2^+10.7165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                8646
_reflns_number_total             17414
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5b00099_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516284