Chlorotrinitromethane and its exceptionally short carbon-chlorine bond
Michael Gobel; Boris H. Tchitchanov; Jane S. Murray; Peter Politzer; Thomas M. Klapotke; Nature Chemistry 1 (2009) 229–235; doi:10.1038/nchem.179

data_1551825
_publ_section_title
;
 Chlorotrinitromethane and its exceptionally short carbon-chlorine bond
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              229
_journal_page_last               235
_journal_paper_doi               10.1038/nchem.179
_journal_volume                  1
_journal_year                    2009
_chemical_formula_moiety         'C Cl N3 O6'
_chemical_formula_sum            'C Cl N3 O6'
_chemical_formula_weight         185.49
_chemical_name_common            Chlorotrinitromethane
_chemical_name_systematic
;
 'Chlorotrinitromethane'
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.53(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3347(5)
_cell_length_b                   5.7397(1)
_cell_length_c                   10.3885(2)
_cell_measurement_reflns_used    6825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3807
_cell_measurement_theta_min      3.7490
_cell_volume                     590.76(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD'
_diffrn_measurement_method       omgega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6349
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.073
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.1086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                929
_reflns_number_total             1031
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            nchem.179-s2.cif
_cod_data_source_block           cx465
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1551825