3-Acetoxycyclohex-4-ene-1,2-dicarboxylic anhydride
Kennedy, Alan R.; Khalaf, Abedawn I.; Suckling, Colin J.; Acta Crystallographica Section C 56 (2000) e265–e266; doi:10.1107/S0108270100006430

data_2011042
_publ_section_title
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 3-Acetoxycyclohex-4-ene-1,2-dicarboxylic anhydride
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e265
_journal_page_last               e266
_journal_paper_doi               10.1107/S0108270100006430
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C10 H10 O5'
_chemical_formula_weight         210.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.878(12)
_cell_angle_beta                 64.619(12)
_cell_angle_gamma                69.533(12)
_cell_formula_units_Z            4
_cell_length_a                   10.4676(18)
_cell_length_b                   10.4774(15)
_cell_length_c                   10.5727(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      17.80
_cell_measurement_theta_min      16.44
_cell_volume                     963.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1985)
;
_computing_data_reduction
;
TEXSAN  (Molecular Structure Corporation, 1993)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_av_sigmaI/netI    .0504
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4001
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        1.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .15
_refine_diff_density_max         .302
_refine_diff_density_min         -.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          .069
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.2317P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .118
_reflns_number_gt                2733
_reflns_number_total             3784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0291.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.2317P] 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^)+(0.0597P)^2^+0.2317P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2011042
_cod_database_fobs_code          2011042