Sodium Chloranilate Trihydrate
Benchekroun, R.; Savariault, J.-M.; Acta Crystallographica Section C 51 (1995) 186–188; doi:10.1107/S010827019400301X

data_2010495
_publ_section_title
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 Sodium Chloranilate Trihydrate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              186
_journal_page_last               188
_journal_paper_doi               10.1107/S010827019400301X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H6 Cl2 Na2 O7'
_chemical_formula_sum            'C6 H6 Cl2 Na2 O7'
_chemical_formula_weight         306.995
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                92.05(5)
_cell_angle_beta                 106.72(5)
_cell_angle_gamma                92.46(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4600(10)
_cell_length_b                   6.5590(10)
_cell_length_c                   9.798(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     519.6(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1931
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_meas      1.95(4)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.62
_refine_ls_goodness_of_fit_obs   2.23
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1583
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [1.0/(\s^2^F + 0.0002F^2^)]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          1736
_reflns_number_total             1815
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1086.cif
_cod_data_source_block           pa1086_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [1.0/(\s^2^F +
0.0002F^2^)]^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [1.0/(\s^2^F + 0.0002F^2^)]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010495