#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/36/2103605.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_2103605
loop_
_publ_author_name
'Hardie, Michaele J.'
'Martin, Anthony'
'Pinkerton, A. Alan'
'Zhurova, Elizabeth A.'
_publ_section_title
;
 Anisotropic thermal expansion of potassium dinitramide: a
 variable-temperature crystallographic study
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              113
_journal_page_last               118
_journal_paper_doi               10.1107/S0108768100018887
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'K N3 O4'
_chemical_formula_sum            'K N3 O4'
_chemical_formula_weight         145.13
_chemical_name_common            'potassium dinitramide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6162(2)
_cell_length_b                   9.2831(2)
_cell_length_c                   7.2000(3)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      5.00
_cell_volume                     438.35(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL and the Toledo cifomatic'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measurement_device       Platform
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0570
_diffrn_reflns_av_sigmaI/netI    .0555
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3648
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type
'Empirical :Multipole Expansion (Blessing, 1995)'
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_F_000             288
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         .429
_refine_diff_density_min         -.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .983
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .983
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          .0507
_refine_ls_R_factor_obs          .0391
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0996
_refine_ls_wR_factor_obs         .0944
_reflns_number_observed          854
_reflns_number_total             1084
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br0101.cif
_cod_data_source_block           kdn298
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] 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^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2103605
_cod_database_fobs_code          2103605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
K1 .85793(7) .34205(5) .82918(7) .0341(2) Uani d 1 K
O4 1.0067(3) .3452(2) 1.2134(2) .0409(4) Uani d 1 O
O2 .7282(3) .5379(2) 1.1588(3) .0455(4) Uani d 1 O
N2 .6491(3) .4622(2) 1.2679(3) .0321(4) Uani d 1 N
O1 .4650(2) .4611(2) 1.2786(3) .0472(5) Uani d 1 O
N1 .7576(3) .3765(2) 1.4044(3) .0328(4) Uani d 1 N
N3 .9470(3) .3414(2) 1.3683(2) .0279(4) Uani d 1 N
O3 1.0578(2) .2952(2) 1.5078(2) .0377(4) Uani d 1 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K .2009 .2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_absorpt_correction_T_max
.990283
.830643
.977935
3.122036
.219526
1.116071
.904643
.990283
loop_
_exptl_absorpt_correction_T_min
.282944
.231297
.279919
.867434
.000387
.319426
.255290
.282944
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
O3 K1 O4 4_565 . 74.39(5)
O3 K1 O1 4_565 3_667 82.25(5)
O4 K1 O1 . 3_667 114.53(5)
O3 K1 O3 4_565 1_554 137.32(4)
O4 K1 O3 . 1_554 131.43(5)
O1 K1 O3 3_667 1_554 106.85(5)
O3 K1 O4 4_565 4_565 43.96(4)
O4 K1 O4 . 4_565 116.55(5)
O1 K1 O4 3_667 4_565 76.38(5)
O3 K1 O4 1_554 4_565 96.55(5)
O3 K1 O1 4_565 4_665 79.57(5)
O4 K1 O1 . 4_665 94.19(5)
O1 K1 O1 3_667 4_665 140.16(4)
O3 K1 O1 1_554 4_665 66.85(5)
O4 K1 O1 4_565 4_665 65.92(5)
O3 K1 O2 4_565 3_767 150.23(5)
O4 K1 O2 . 3_767 76.35(5)
O1 K1 O2 3_667 3_767 115.29(5)
O3 K1 O2 1_554 3_767 63.39(5)
O4 K1 O2 4_565 3_767 158.53(5)
O1 K1 O2 4_665 3_767 97.33(5)
O3 K1 N1 4_565 1_554 115.58(5)
O4 K1 N1 . 1_554 169.78(5)
O1 K1 N1 3_667 1_554 66.64(5)
O3 K1 N1 1_554 1_554 42.79(4)
O4 K1 N1 4_565 1_554 73.66(5)
O1 K1 N1 4_665 1_554 90.02(5)
O2 K1 N1 3_767 1_554 93.90(5)
O3 K1 O4 4_565 3_767 135.12(5)
O4 K1 O4 . 3_767 91.13(5)
O1 K1 O4 3_667 3_767 65.33(5)
O3 K1 O4 1_554 3_767 83.70(5)
O4 K1 O4 4_565 3_767 139.79(4)
O1 K1 O4 4_665 3_767 144.76(5)
O2 K1 O4 3_767 3_767 50.37(5)
N1 K1 O4 1_554 3_767 80.14(5)
O3 K1 O2 4_565 . 69.05(4)
O4 K1 O2 . . 49.97(4)
O1 K1 O2 3_667 . 64.58(5)
O3 K1 O2 1_554 . 152.87(5)
O4 K1 O2 4_565 . 105.53(5)
O1 K1 O2 4_665 . 136.90(5)
O2 K1 O2 3_767 . 95.90(5)
N1 K1 O2 1_554 . 129.70(4)
O4 K1 O2 3_767 . 69.28(4)
O3 K1 N3 4_565 4_565 22.09(4)
O4 K1 N3 . 4_565 96.21(5)
O1 K1 N3 3_667 4_565 75.71(5)
O3 K1 N3 1_554 4_565 118.29(5)
O4 K1 N3 4_565 4_565 22.22(4)
O1 K1 N3 4_665 4_565 74.17(4)
O2 K1 N3 3_767 4_565 168.46(5)
N1 K1 N3 1_554 4_565 93.89(5)
O4 K1 N3 3_767 4_565 139.76(4)
O2 K1 N3 . 4_565 85.63(4)
O3 K1 N1 4_565 4_665 104.12(5)
O4 K1 N1 . 4_665 71.22(4)
O1 K1 N1 3_667 4_665 172.66(5)
O3 K1 N1 1_554 4_665 66.02(4)
O4 K1 N1 4_565 4_665 105.56(5)
O1 K1 N1 4_665 4_665 40.05(4)
O2 K1 N1 3_767 4_665 60.62(4)
N1 K1 N1 1_554 4_665 106.86(5)
O4 K1 N1 3_767 4_665 110.99(5)
O2 K1 N1 . 4_665 120.85(5)
N3 K1 N1 4_565 4_665 108.83(4)
N3 O4 K1 . . 141.10(14)
N3 O4 K1 . 4_666 93.57(12)
K1 O4 K1 . 4_666 115.77(5)
N3 O4 K1 . 3_767 104.52(12)
K1 O4 K1 . 3_767 88.87(5)
K1 O4 K1 4_666 3_767 111.02(6)
N2 O2 K1 . 3_767 132.35(14)
N2 O2 K1 . . 109.28(13)
K1 O2 K1 3_767 . 84.10(5)
O2 N2 O1 . . 123.8(2)
O2 N2 N1 . . 124.0(2)
O1 N2 N1 . . 112.0(2)
N2 O1 K1 . 3_667 133.82(14)
N2 O1 K1 . 4_566 105.85(12)
K1 O1 K1 3_667 4_566 117.73(6)
N3 N1 N2 . . 114.1(2)
N3 N1 K1 . 1_556 94.71(12)
N2 N1 K1 . 1_556 142.29(13)
N3 N1 K1 . 4_566 124.01(12)
N2 N1 K1 . 4_566 84.75(11)
K1 N1 K1 1_556 4_566 99.33(5)
O4 N3 O3 . . 121.2(2)
O4 N3 N1 . . 125.6(2)
O3 N3 N1 . . 113.1(2)
O4 N3 K1 . 4_666 64.21(11)
O3 N3 K1 . 4_666 58.48(10)
N1 N3 K1 . 4_666 161.67(12)
O4 N3 K1 . 1_556 171.05(14)
O3 N3 K1 . 1_556 51.55(10)
N1 N3 K1 . 1_556 62.25(10)
K1 N3 K1 4_666 1_556 109.61(5)
N3 O3 K1 . 4_666 99.44(12)
N3 O3 K1 . 1_556 108.51(12)
K1 O3 K1 4_666 1_556 150.91(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 O3 4_565 2.810(2)
K1 O4 . 2.812(2)
K1 O1 3_667 2.841(2)
K1 O3 1_554 2.846(2)
K1 O4 4_565 2.933(2)
K1 O1 4_665 2.936(2)
K1 O2 3_767 2.947(2)
K1 N1 1_554 3.060(2)
K1 O4 3_767 3.066(2)
K1 O2 . 3.196(2)
K1 N3 4_565 3.252(2)
K1 N1 4_665 3.320(2)
O4 N3 . 1.232(2)
O4 K1 4_666 2.933(2)
O4 K1 3_767 3.066(2)
O2 N2 . 1.222(3)
O2 K1 3_767 2.947(2)
N2 O1 . 1.230(2)
N2 N1 . 1.388(2)
O1 K1 3_667 2.841(2)
O1 K1 4_566 2.936(2)
N1 N3 . 1.353(2)
N1 K1 1_556 3.060(2)
N1 K1 4_566 3.320(2)
N3 O3 . 1.239(2)
N3 K1 4_666 3.251(2)
N3 K1 1_556 3.446(2)
O3 K1 4_666 2.810(2)
O3 K1 1_556 2.846(2)
