Synthesis and Crystal Structure of Trisiloxane-containing Alicyclic Tetracarboxylic Dianhydride
KIKUCHI, Tohru; X-ray Structure Analysis Online 27 (2011) 57–; doi:10.2116/xraystruct.27.57

data_1551744
_publ_section_title
;
 Synthesis and Crystal Structure of Trisiloxane-containing Alicyclic
 Tetracarboxylic Dianhydride
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              57
_journal_paper_doi               10.2116/xraystruct.27.57
_journal_volume                  27
_journal_year                    2011
_chemical_formula_moiety         'C24 H36 O8 Si3 '
_chemical_formula_sum            'C24 H36 O8 Si3'
_chemical_formula_weight         536.80
_chemical_melting_point          393.5(10)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.72(3)
_cell_angle_beta                 105.19(3)
_cell_angle_gamma                64.82(2)
_cell_formula_units_Z            2
_cell_length_a                   14.033(4)
_cell_length_b                   15.602(5)
_cell_length_c                   7.603(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.1
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      25.1
_cell_volume                     1445.8(10)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      299.1
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11348
_diffrn_reflns_theta_full        68.11
_diffrn_reflns_theta_max         68.11
_diffrn_standards_decay_%        -6.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             572.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       10.7(9)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   3.849
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3460
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0300
_reflns_number_gt                3460
_reflns_number_total             5241
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            27_57_1.cif
_cod_data_source_block           '_endo-NB-TrisSXDA_(111275)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '392.5 - 394.5' was changed to
'393.5(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        1445.7(9)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C24 H36 O8 Si3 '
_cod_database_code               1551744