Tetrabutylammonium and Caesium Salts of Trinitromethane
Bryan, Jeffrey C.; Burnett, Michael N.; Gakh, Andrei A.; Acta Crystallographica Section C 54 (1998) 1229–1233; doi:10.1107/S0108270198004491

data_2007588
_publ_section_title
;
 Tetrabutylammonium and Caesium Salts of Trinitromethane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1229
_journal_page_last               1233
_journal_paper_doi               10.1107/S0108270198004491
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C16 H36 N 1+, C N3 O6 1-'
_chemical_formula_sum            'C17 H36 N4 O6'
_chemical_formula_weight         392.50
_chemical_melting_point          361
_chemical_name_common
;
tetra-n-butylammonium trinitromethane
;
_chemical_name_systematic
;
 tetra-n-butylammonium trinitromethanide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source
;International Tables for Crystallography (1992, Vol C,
 Tables 4.2.6.8 and 6.1.1.4)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.923(2)
_cell_length_b                   14.783(2)
_cell_length_c                   17.6634(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.4
_cell_volume                     4418.9(9)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  'PLATON (Spek, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.079
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4163
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     798
_refine_ls_restrained_S_all      0.912
_refine_ls_restrained_S_obs      0.910
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^+1.7410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.127
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                1742
_reflns_number_total             3062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1207.cif
_cod_data_source_block           tnm
_cod_depositor_comments
;
 Marking atoms 'O1', 'O2', 'O3', 'O4', 'O5', 'O6', 'N1', 'N2', 'N3' and
 'O1A', 'O2A', 'O3A', 'O4A', 'O5A', 'O6A', 'N1A', 'N2A', 'N3A' and
 'O1B', 'O2B', 'O3B', 'O4B', 'O5B', 'O6B', 'N1B', 'N2B', 'N3B' as belonging
 to disorder sites '1', '2' and '3' respectively after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-06

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C16 H36 N, C N3 O6'
_cod_database_code               2007588