Potassium 2,4-dichloro-6-nitrophenolate
Vasiliev, Alexander D.; Solovyov, Leonid A.; Acta Crystallographica Section C 55 (1999) IUC9900004–; doi:10.1107/S0108270199099904

data_2008181
_publ_section_title
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 Potassium 2,4-dichloro-6-nitrophenolate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900004
_journal_paper_doi               10.1107/S0108270199099904
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'K 1+, C6 H2 Cl2 N O3 1-'
_chemical_formula_moiety         'K 1+, C6 H2 Cl2 N O3 1-'
_chemical_formula_sum            'C6 H2 Cl2 K N O3'
_chemical_formula_weight         246.09
_chemical_name_common            'Potassium 2,4-dichloro-6-nitrophenolate'
_chemical_name_systematic
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potassium 2,4-dichloro-6-nitrophenolate
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_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                81.292(8)
_cell_angle_beta                 84.988(8)
_cell_angle_gamma                84.837(8)
_cell_formula_units_Z            2
_cell_length_a                   14.8400(10)
_cell_length_b                   7.0447(7)
_cell_length_c                   4.2585(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      22
_cell_volume                     437.05(7)
_computing_cell_refinement       'Kuma KM-4 software'
_computing_data_collection       'Kuma KM-4 software'
_computing_data_reduction        'DATARED in Kuma KM-4 software'
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'Profile-measured \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54051
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1260
_diffrn_reflns_theta_full        59.93
_diffrn_reflns_theta_max         59.93
_diffrn_reflns_theta_min         6.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.756
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Transparent needle'
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.516
_refine_ls_extinction_coef       0.126(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0936P)^2^+0.3027P] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                1166
_reflns_number_total             1260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0075.cif
_cod_data_source_block           qa0075
_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^)+(0.0936P)^2^+0.3027P] 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^)+(0.0936P)^2^+0.3027P] 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               2008181