7,14-Bis(4-bromophenyl)-2,11,11-trimethyl-1,4,10,12-tetraoxadispiro[4.2.5.2]pentadecane-9,13-dione
Peng, Ju-hua; Ma, Ning; Zhang, Ge; Acta Crystallographica Section E 65 (2009) o1151–; doi:10.1107/S1600536809014251

data_2221725
_publ_section_title
7,14-Bis(4-bromophenyl)-2,11,11-trimethyl-1,4,10,12-tetraoxadispiro[4.2.5.2]pentadecane-9,13-dione
_journal_coeditor_code           HK2666
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1151
_journal_paper_doi               10.1107/S1600536809014251
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H26 Br2 O6'
_chemical_formula_moiety         'C26 H26 Br2 O6'
_chemical_formula_sum            'C26 H26 Br2 O6'
_chemical_formula_weight         594.29
_chemical_name_systematic
;
7,14-Bis(4-bromophenyl)-2,11,11-trimethyl-1,4,10,12-
tetraoxadispiro[4.2.5.2]pentadecane-9,13-dione
;
_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                69.787(6)
_cell_angle_beta                 87.415(7)
_cell_angle_gamma                79.243(6)
_cell_formula_units_Z            2
_cell_length_a                   7.356(3)
_cell_length_b                   12.590(5)
_cell_length_c                   14.852(6)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.314
_cell_measurement_theta_min      2.641
_cell_volume                     1267.8(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1992
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6454
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  0.7594
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4330
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.2196
_refine_ls_R_factor_gt           0.0728
_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^)+(0.038P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                1413
_reflns_number_total             4330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2666.cif
_cod_data_source_block           I
_cod_database_code               2221725
_cod_database_fobs_code          2221725