Poly[(μ~6~-2-methyl-3,5-dinitrobenzoato)potassium]
Danish, Muhammad; Saleem, Iram; Ahmad, Nazir; Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 66 (2010) m616–; doi:10.1107/S1600536810015400

data_2226103
_publ_section_title
;
 Poly[(\m~6~-2-methyl-3,5-dinitrobenzoato)potassium]
;
_journal_coeditor_code           EZ2207
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m616
_journal_paper_doi               10.1107/S1600536810015400
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[K (C8 H5 N2 O6)]'
_chemical_formula_moiety         'C8 H5 K N2 O6'
_chemical_formula_sum            'C8 H5 K N2 O6'
_chemical_formula_weight         264.24
_chemical_name_common            'Potassium dinitro-ortho-toluate'
_chemical_name_systematic
;
Poly[(\m~6~-2-methyl-3,5-dinitrobenzoato)potassium]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1632(16)
_cell_length_b                   16.998(3)
_cell_length_c                   7.0684(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     980.8(3)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 four-circle diffractometer'
_diffrn_measurement_method       'profile data from \w/2\q scans'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3035
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0.72
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.91992
_exptl_absorpt_correction_T_min  0.88874
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.217
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+0.0549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                2200
_reflns_number_total             2855
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2207.cif
_cod_data_source_block           I
_cod_original_cell_volume        980.7(3)
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226103
_cod_database_fobs_code          2226103