Solvent-solvent and solvent-solute interactions in a 3D chloroform clathrate with diorganotin macrocycles in the nano-sized pores
Iran Rojas-Leon Jorge A. Guerrero-Alvarez Javier Hernandez-Paredes Herbert Hopfl; Chem.Commun. 48 (2012) 401–; doi:10.1039/c1cc15957g

data_7107164
_publ_author_name
'Iran Rojas-Leon Jorge A. Guerrero-Alvarez Javier Hernandez-Paredes Herbert Hopfl'
_publ_section_title
;
 Solvent-solvent and solvent-solute interactions in a 3D chloroform
 clathrate with diorganotin macrocycles in the nano-sized pores
;
_journal_name_full               Chem.Commun.
_journal_page_first              401
_journal_paper_doi               10.1039/c1cc15957g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C44 H72 N4 S8 Sn2, 10(C D Cl3)'
_chemical_formula_sum            'C54 H72 Cl30 D10 N4 S8 Sn2'
_chemical_formula_weight         2354.66
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 101.878(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.896(3)
_cell_length_b                   16.210(4)
_cell_length_c                   21.140(5)
_cell_measurement_reflns_used    6703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.21
_cell_volume                     4659.9(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43826
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8208
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0266P)^2^+12.1459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                7029
_reflns_number_total             8208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15957g.txt
_cod_data_source_block           global
_cod_original_cell_volume        4659.9(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107164