#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010226.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_2010226
loop_
_publ_author_name
'Schodel, H.'
'Dienelt, R.'
'Bock, H.'
_publ_section_title
;
 Trinitromethane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1790
_journal_page_last               1792
_journal_paper_doi               10.1107/S0108270194002131
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C H N3 O6'
_chemical_formula_weight         151.05
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3580(10)
_cell_length_b                   10.3580(10)
_cell_length_c                   10.3580(10)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    200
_cell_measurement_theta_max      21
_cell_measurement_theta_min      17.5
_cell_volume                     1111.29(19)
_diffrn_measurement_device       'Siemens AED-2'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1461
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  30
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.19
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       '\c = 0.078(6)'
_refine_ls_extinction_method
' F* = F~c~/[k(1.0+0.001\cF~c~^2^\l^3^/sin2\q)^1/4^]'
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     34
_refine_ls_number_reflns         351
_refine_ls_R_factor_obs          0.0317
_refine_ls_shift/esd_max         <=0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^)+(0.0321P)^2^+0.27P]
 where P = [max(F~o~^2^,O)+2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         0.0772
_reflns_number_observed          351
_reflns_number_total             431
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            se1040.cif
_cod_data_source_block           se1040a
_cod_original_cell_volume        1111.3
_cod_original_formula_sum        'C1 H1 N3 O6'
_cod_database_code               2010226
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.0260(10) 0.0670(10) 0.0780(10) 0.0120(10) 0.0050(10) -0.0060(10)
O(2) 0.0540(10) 0.0500(10) 0.0560(10) -0.0110(10) -0.0070(10) 0.0270(10)
N(1) 0.0290(10) 0.0450(10) 0.0260(10) -0.0010(10) -0.0010(10) 0.0090(10)
C(1) 0.0240(10) 0.024 0.024 0.0010(10) 0.001 0.001
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) 1.02660(10) .86750(10) .78210(10) 0.0570(10)
O(2) .97630(10) .66540(10) .78750(10) 0.0530(10)
N(1) .95150(10) .77890(10) .79120(10) 0.0330(10)
C(1) .81140(10) .8114 .8114 0.0240(10)
H(1) .7613(14) .7613 .7613 0.030(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) N(1) O(2) 127.20(10) yes
O(1) N(1) C(1) 117.50(10) yes
O(2) N(1) C(1) 115.30(10) yes
N(1) C(1) H(1) 110.40(10) yes
N(1) C(1) N(1A) 108.60(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) N(1) 1.207(2) yes
O(2) N(1) 1.205(2) yes
N(1) C(1) 1.5050(10) yes
C(1) H(1) 0.90(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10602
