Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate
Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z.; Acta Crystallographica Section B 52 (1996) 697–706; doi:10.1107/S0108768196003187

data_2101566
_publ_section_title
;
 Structural, kinetic and thermodynamic aspects of the conformational
 dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              697
_journal_page_last               706
_journal_paper_doi               10.1107/S0108768196003187
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H12 Br2 O6'
_chemical_formula_weight         412.04
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2670(10)
_cell_length_b                   25.037(4)
_cell_length_c                   7.5260(10)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15
_cell_volume                     1429.2(4)
_computing_cell_refinement       'STOE DIF-4'
_computing_data_collection       'STOE DIF-4'
_computing_data_reduction        'STOE REDU-4'
_computing_molecular_graphics    'SHELXTL PC'
_computing_publication_material  'SHELXTL CIFTAB'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE AED-II'
_diffrn_measurement_method       \q/2\q
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7088
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    5.693
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   '\y scans (Sheldrick, 1990)'
_exptl_crystal_colour            'colourless/light violet'
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.926
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'H atoms treated using a riding model'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.8769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1353
_refine_ls_wR_factor_obs         0.1176
_reflns_number_observed          2850
_reflns_number_total             4126
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se0188.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.8769P] 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^)+(0.0792P)^2^+0.8769P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1429.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101566