Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study
Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.; Acta Crystallographica Section B 57 (2001) 113–118; doi:10.1107/S0108768100018887

data_2103605
_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'
_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       '\w 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/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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