L'Anhydride <i>cis</i>-1,2,3,6-Tétrahydrophtalique
Ben Fredj, Arij; Ben Redjeb, Sadok; Ben Amor, Fatma; Driss, Ahmed; Acta Crystallographica Section C 54 (1998) 1710–1712; doi:10.1107/S0108270198006957

data_2007827
_publ_contact_author
;
'Prof. T. Jouini'
 Departement de Chimie
 Faculte des Sciences
 1060 Campus Universitaire
 Tunis,
 Tunisia.
;
_publ_section_title
;
 L'Anhydride <i>cis</i>-1,2,3,6-T\'etrahydrophtalique
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1710
_journal_page_last               1712
_journal_paper_doi               10.1107/S0108270198006957
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C8 H8 O3'
_chemical_formula_structural     '(C4 O3)(C4 H8)'
_chemical_formula_sum            'C8 H8 O3'
_chemical_formula_weight         152.14
_chemical_melting_point          103
_chemical_name_systematic
;
 L'Anhydride Cis-1,2,3,6-T\'etrahydrophtalique
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.29(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.385(4)
_cell_length_b                   5.2150(10)
_cell_length_c                   22.159(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1476.9(7)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection
;
CAD4 EXPRESS (Enraf--Nonius, 1994; Duisenberg, 1992; Mac\'i\<cek & Yordanov,
1992)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf--Nonius CAD4'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3045
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        7.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type
'correction empirique par \y scans (North et al., 1968)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_description       aiguille
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.152
_refine_ls_extinction_coef       0.0170(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.252
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.252
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0327P)^2^+0.6573P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.114
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          1746
_reflns_number_total             2903
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1003.cif
_cod_data_source_block           brj3pos
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.0327P)^2^+0.6573P] where P=(F~o~^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^(F~o~^2^)+(0.0327P)^2^+0.6573P] where P=(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1476.9(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007827