#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 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