#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/82/2208249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208249
loop_
_publ_author_name
'Yan-Ping Du'
'Man-Cheng Hu'
_publ_section_title
;
 Potassium 3,5-dinitrobenzoate
;
_journal_coeditor_code           BH6060
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m496
_journal_page_last               m497
_journal_paper_doi               10.1107/S1600536806004417
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K +, C7 H3 N2 O6 -'
_chemical_formula_moiety         'K +, C7 H3 N2 O6 -'
_chemical_formula_sum            'C7 H3 K N2 O6'
_chemical_formula_weight         250.21
_chemical_name_systematic        'Potassium 3,5-dinitrobenzoate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 133.075(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.150(3)
_cell_length_b                   17.715(4)
_cell_length_c                   7.066(2)
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.624
_cell_measurement_theta_min      2.979
_cell_volume                     928.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2333
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0885P)²+0.7104P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                667
_reflns_number_total             809
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh6060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208249
_cod_database_fobs_code          2208249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
K K1 0.5000 0.54552(4) 0.2500 0.0465(4) Uani d S 1
N N1 0.3593(4) 0.12417(16) -0.2004(5) 0.0606(7) Uani d . 1
O O1 0.4719(4) 0.40028(12) 0.0686(5) 0.0686(7) Uani d . 1
O O2 0.2967(4) 0.16050(15) -0.3929(5) 0.0737(7) Uani d . 1
O O3 0.3584(4) 0.05531(14) -0.1966(6) 0.0892(9) Uani d . 1
C C1 0.5000 0.3686(2) 0.2500 0.0465(9) Uani d S 1
C C2 0.5000 0.2828(2) 0.2500 0.0421(8) Uani d S 1
C C3 0.4371(4) 0.24349(17) 0.0323(5) 0.0455(7) Uani d . 1
H H3 0.3964 0.2693 -0.1140 0.055 Uiso calc R 1
C C4 0.4355(4) 0.16532(16) 0.0351(5) 0.0461(7) Uani d . 1
C C5 0.5000 0.1243(2) 0.2500 0.0506(10) Uani d S 1
H H5 0.5000 0.0718 0.2500 0.061 Uiso calc SR 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 K1 O1 5_665 6_566 137.28(10)
O1 K1 O1 5_665 . 88.87(7)
O1 K1 O1 6_566 . 133.53(7)
O1 K1 O1 5_665 2_655 133.53(7)
O1 K1 O1 6_566 2_655 88.87(7)
O1 K1 O1 . 2_655 46.55(9)
O1 K1 O3 5_665 3_556 110.34(10)
O1 K1 O3 6_566 3_556 67.08(9)
O1 K1 O3 . 3_556 107.54(8)
O1 K1 O3 2_655 3_556 78.70(8)
O1 K1 O3 5_665 4_554 67.08(9)
O1 K1 O3 6_566 4_554 110.34(10)
O1 K1 O3 . 4_554 78.70(8)
O1 K1 O3 2_655 4_554 107.54(8)
O3 K1 O3 3_556 4_554 173.42(10)
O1 K1 O2 5_665 3_556 80.84(8)
O1 K1 O2 6_566 3_556 70.74(8)
O1 K1 O2 . 3_556 136.92(8)
O1 K1 O2 2_655 3_556 120.21(7)
O3 K1 O2 3_556 3_556 41.50(7)
O3 K1 O2 4_554 3_556 132.21(8)
O1 K1 O2 5_665 4_554 70.74(8)
O1 K1 O2 6_566 4_554 80.84(8)
O1 K1 O2 . 4_554 120.21(7)
O1 K1 O2 2_655 4_554 136.92(8)
O3 K1 O2 3_556 4_554 132.21(8)
O3 K1 O2 4_554 4_554 41.50(7)
O2 K1 O2 3_556 4_554 95.66(11)
O1 K1 C1 5_665 . 111.36(5)
O1 K1 C1 6_566 . 111.36(5)
O1 K1 C1 . . 23.27(4)
O1 K1 C1 2_655 . 23.27(4)
O3 K1 C1 3_556 . 93.29(5)
O3 K1 C1 4_554 . 93.29(5)
O2 K1 C1 3_556 . 132.17(6)
O2 K1 C1 4_554 . 132.17(6)
O1 K1 N1 5_665 3_556 99.99(8)
O1 K1 N1 6_566 3_556 61.33(8)
O1 K1 N1 . 3_556 127.54(7)
O1 K1 N1 2_655 3_556 99.40(8)
O3 K1 N1 3_556 3_556 21.58(7)
O3 K1 N1 4_554 3_556 151.83(7)
O2 K1 N1 3_556 3_556 21.58(7)
O2 K1 N1 4_554 3_556 111.42(8)
C1 K1 N1 . 3_556 114.87(5)
O1 K1 N1 5_665 4_554 61.33(8)
O1 K1 N1 6_566 4_554 99.99(8)
O1 K1 N1 . 4_554 99.40(8)
O1 K1 N1 2_655 4_554 127.54(7)
O3 K1 N1 3_556 4_554 151.83(7)
O3 K1 N1 4_554 4_554 21.58(7)
O2 K1 N1 3_556 4_554 111.42(8)
O2 K1 N1 4_554 4_554 21.58(7)
C1 K1 N1 . 4_554 114.87(5)
N1 K1 N1 3_556 4_554 130.26(10)
O1 K1 K1 5_665 5_665 46.14(5)
O1 K1 K1 6_566 5_665 174.50(6)
O1 K1 K1 . 5_665 42.74(4)
O1 K1 K1 2_655 5_665 88.37(5)
O3 K1 K1 3_556 5_665 116.96(6)
O3 K1 K1 4_554 5_665 66.07(7)
O2 K1 K1 3_556 5_665 114.75(5)
O2 K1 K1 4_554 5_665 97.98(5)
C1 K1 K1 . 5_665 65.46(2)
N1 K1 K1 3_556 5_665 123.86(5)
N1 K1 K1 4_554 5_665 78.01(6)
O2 N1 O3 . . 123.1(3)
O2 N1 C4 . . 118.3(3)
O3 N1 C4 . . 118.6(3)
O2 N1 K1 . 3_444 66.21(16)
O3 N1 K1 . 3_444 65.59(17)
C4 N1 K1 . 3_444 147.81(18)
C1 O1 K1 . 5_665 164.64(19)
C1 O1 K1 . . 93.6(2)
K1 O1 K1 5_665 . 91.13(7)
N1 O2 K1 . 3_444 92.21(19)
N1 O3 K1 . 3_444 92.83(19)
O1 C1 O1 . 2_655 126.3(4)
O1 C1 C2 . . 116.87(19)
O1 C1 C2 2_655 . 116.87(19)
O1 C1 K1 . . 63.13(19)
O1 C1 K1 2_655 . 63.13(19)
C2 C1 K1 . . 180.0
C3 C2 C3 . 2_655 119.6(4)
C3 C2 C1 . . 120.18(18)
C3 C2 C1 2_655 . 120.18(18)
C2 C3 C4 . . 119.2(3)
C2 C3 H3 . . 120.4
C4 C3 H3 . . 120.4
C5 C4 C3 . . 122.8(3)
C5 C4 N1 . . 118.3(3)
C3 C4 N1 . . 118.9(3)
C4 C5 C4 . 2_655 116.4(4)
C4 C5 H5 . . 121.8
C4 C5 H5 2_655 . 121.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O1 5_665 2.636(2) yes
K1 O1 6_566 2.636(2) ?
K1 O1 . 2.801(2) yes
K1 O1 2_655 2.801(2) ?
K1 O3 3_556 3.021(3) yes
K1 O3 4_554 3.021(3) ?
K1 O2 3_556 3.034(3) yes
K1 O2 4_554 3.034(3) ?
K1 C1 . 3.134(4) ?
K1 N1 3_556 3.313(3) ?
K1 N1 4_554 3.313(3) ?
K1 K1 5_665 3.8839(11) ?
N1 O2 . 1.220(4) ?
N1 O3 . 1.220(4) ?
N1 C4 . 1.463(4) ?
N1 K1 3_444 3.313(3) ?
O1 C1 . 1.241(3) ?
O1 K1 5_665 2.636(2) ?
O2 K1 3_444 3.034(3) ?
O3 K1 3_444 3.021(3) ?
C1 O1 2_655 1.241(3) ?
C1 C2 . 1.521(6) ?
C2 C3 . 1.385(3) ?
C2 C3 2_655 1.385(3) ?
C3 C4 . 1.385(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(4) ?
C5 C4 2_655 1.380(4) ?
C5 H5 . 0.9300 ?
