5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)- 2,3-dihydrothieno[3,4-B][1,4]dioxine
Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.; Crystal Structure Report Archive  (2007) 285–; doi:

data_1519877
_publ_section_title
;
 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-
 2,3-dihydrothieno[3,4-B][1,4]dioxine
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              285
_journal_year                    2007
_chemical_formula_sum            'C12 H17 B O4 S'
_chemical_formula_weight         268.13
_chemical_melting_point          93.5(15)
_chemical_name_systematic
;
 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-
 2,3-dihydrothieno[3,4-B][1,4]dioxine
;
_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
_cell_angle_alpha                85.450(2)
_cell_angle_beta                 67.970(2)
_cell_angle_gamma                79.532(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8170(3)
_cell_length_b                   9.2412(2)
_cell_length_c                   10.0613(3)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     662.48(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10235
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0178P)^2^+0.9666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2537
_reflns_number_total             3010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-285.cif
_cod_data_source_block           2007jmw0007
_cod_depositor_comments
;
Citation :
Sample, Donated and Hursthouse, Michael B. and Huth, Susanne. L. and 
Withnell, J. (2007) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/285)

More at:
http://ecrystals.chem.soton.ac.uk/285/

The following automatic conversions were performed:

'_chemical_melting_point' value '92 - 95' was changed to '93.5(15)' -
the average value was taken and precision was estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519877