(5<i>S</i>*,6<i>R</i>*)-1,7-Dioxadispiro[4.0.4.4]tetradecane-2,8-dione
Roggenbuck, Rafael; Schürmann, Markus; Preut, Hans; Eilbracht, Peter; Acta Crystallographica Section C 56 (2000) e356–e356; doi:10.1107/S0108270100009173

data_2011261
_publ_section_title
;
 (5<i>S</i>*,6<i>R</i>*)-1,7-Dioxadispiro[4.0.4.4]tetradecane-2,8-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e356
_journal_page_last               e356
_journal_paper_doi               10.1107/S0108270100009173
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H16 O4'
_chemical_formula_weight         224.25
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3383(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8821(2)
_cell_length_b                   13.4754(4)
_cell_length_c                   12.0807(4)
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.37
_cell_volume                     1102.16(6)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT Software (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_publication_material  'SHELXL97 and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '10 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full .948
_diffrn_measured_fraction_theta_max .948
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
281 frames via \w-rotation (\D\w=1\%) and two times 20 s per frame
with three sets at different \k angles
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9511
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .39
_exptl_crystal_size_min          .26
_refine_diff_density_max         .157
_refine_diff_density_min         -.148
_refine_ls_extinction_coef       .035(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .953
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .953
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .101
_reflns_number_gt                1552
_reflns_number_total             2492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0344.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0627P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011261
_cod_database_fobs_code          2011261