(1<i>SR</i>,2<i>SR</i>,3<i>SR</i>,4<i>RS</i>,5<i>RS</i>,6<i>RS</i>,7<i>SR</i>,8<i>RS</i>)-7,8-Dichlorobicyclo[4.2.0]octa-2,3,4,5-tetrayl tetraacetate
Şahin, Ertan; Kelebekli, Latif; Kara, Yunus; Balci, Metin; Acta Crystallographica Section C 62 (2006) o432–o434; doi:10.1107/S0108270106018336

data_2015444
_publ_section_title
;(1<i>SR</i>,2<i>SR</i>,3<i>SR</i>,4<i>RS</i>,5<i>RS</i>,6<i>RS</i>,7<i>SR</i>,8<i>RS</i>)-7,8-Dichlorobicyclo[4.2.0]octa-2,3,4,5-tetrayl
 tetraacetate
;
_journal_coeditor_code           HJ3010
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o432
_journal_page_last               o434
_journal_paper_doi               10.1107/S0108270106018336
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H20 Cl2 O8'
_chemical_formula_moiety         'C16 H20 Cl2 O8'
_chemical_formula_sum            'C16 H20 Cl2 O8'
_chemical_formula_weight         411.22
_chemical_name_systematic
;(1SR,2SR,3SR,4RS,5RS,6RS,7SR,8RS)-7,8-Dichlorobicyclo[4.2.0]octa-2,3,4,5-tetrayl
tetraacetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.427(2)
_cell_angle_beta                 98.2810(10)
_cell_angle_gamma                108.8340(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9489(5)
_cell_length_b                   11.0230(8)
_cell_length_c                   11.2885(7)
_cell_measurement_reflns_used    7762
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.1519
_cell_measurement_theta_min      2.5185
_cell_volume                     936.71(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Rigaku R-AXIS RAPID S'
_diffrn_measurement_method       oscillation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64683
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.3756P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                6532
_reflns_number_total             7145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3010.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-05-07
;
_cod_original_cell_volume        936.70(10)
_cod_database_code               2015444
_cod_database_fobs_code          2015444