Tectonique Moléculaire: Stabilisation d'un polymorphe d'inclusion métastable
Okba Saied; Thierry Maris; Michel Simard; Wuest,James D; Journal de la Société Chimique de Tunisie 11 (2009) 101–107; doi:

data_1501552
_publ_section_title
;
 Tectonique Mol\'eculaire: Stabilisation d'un polymorphe d'inclusion
 m\'etastable
;
_journal_name_full
'Journal de la Soci\'et\'e Chimique de Tunisie'
_journal_page_first              101
_journal_page_last               107
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C20 H16 N4 O4 Sn, 4(C3 H6 O2)'
_chemical_formula_sum            'C32 H40 N4 O12 Sn'
_chemical_formula_weight         791.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                104.233(5)
_cell_angle_beta                 98.682(5)
_cell_angle_gamma                92.148(5)
_cell_formula_units_Z            2
_cell_length_a                   8.612(5)
_cell_length_b                   13.909(5)
_cell_length_c                   15.522(5)
_cell_measurement_reflns_used    14156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6915
_cell_measurement_theta_min      2.983
_cell_volume                     1776.2(13)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4.5
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker Smart 2K'
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5932
_diffrn_reflns_theta_full        72.48
_diffrn_reflns_theta_max         72.48
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.288
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4246
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                4938
_reflns_number_total             5932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw470
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501552