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_4516285
_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         'C312 H306 O66 Sn6'
_chemical_formula_sum            'C312 H306 O66 Sn6'
_chemical_formula_weight         5823.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.705(7)
_cell_angle_beta                 106.067(7)
_cell_angle_gamma                105.892(5)
_cell_formula_units_Z            1
_cell_length_a                   21.6371(10)
_cell_length_b                   26.1838(14)
_cell_length_c                   26.204(2)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.15
_cell_volume                     11885.2(19)
_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_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1536
_diffrn_reflns_av_sigmaI/netI    0.3591
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3006
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1717
_refine_ls_number_reflns         41502
_refine_ls_number_restraints     4383
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.3519
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.3058
_reflns_number_gt                9798
_reflns_number_total             41502
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5b00099_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        11885.1(13)
_cod_database_code               4516285