3,5-Dichloro-2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
Mukherjee, S.; Bisht, K. S.; Parmar, V. S.; Errington, W.; Acta Crystallographica Section C 52 (1996) 1211–1213; doi:10.1107/S0108270195015745

data_2004864
_publ_section_title
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 3,5-Dichloro-2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1211
_journal_page_last               1213
_journal_paper_doi               10.1107/S0108270195015745
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H6 Cl2 O4'
_chemical_formula_weight         237.03
_chemical_name_systematic
;
 2,6-dichloro-3,5-dimethoxy-2,5-cyclohexadiene-1,4-dione
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.840(7)
_cell_length_b                   16.198(12)
_cell_length_c                   5.690(4)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     906.9(11)
_computing_cell_refinement       'Siemens P3R3 system'
_computing_data_collection       'Siemens P3R3 system'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Siemens P3R3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            897
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    none
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.314
_refine_ls_extinction_coef       0.122(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_obs          0.0342
_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^(Fo^2^)+( 0.0631P)^2^+0.2335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0895
_refine_ls_wR_factor_obs         0.0875
_reflns_number_observed          780
_reflns_number_total             836
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1054.cif
_cod_data_source_block           sa1del
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.0631P)^2^+0.2335P] 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^)+( 0.0631P)^2^+0.2335P] 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               2004864