Hexanitrodiphenylmethane
Cousson, A.; Lelièvre, J.; Chatrousse, A. P.; Terrier, F.; Farrell, P. G.; Acta Crystallographica Section C 49 (1993) 609–612; doi:10.1107/S0108270192006814

data_2001915
_publ_section_title
;
 Hexanitrodiphenylmethane
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              609
_journal_page_last               612
_journal_paper_doi               10.1107/S0108270192006814
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H6 N6 O12'
_chemical_formula_weight         438.221
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.671(3)
_cell_length_b                   12.840(2)
_cell_length_c                   12.303(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      16
_cell_volume                     1670.3(8)
_diffrn_measurement_device       'Philips PW 1100'
_diffrn_measurement_method       'Flying step scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3027
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <0.01
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_T_max  1.174
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.05
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       17(2)
_refine_ls_extinction_method     '   Larson (1969)'
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     282
_refine_ls_number_reflns         1635
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1635
_reflns_number_total             3027
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1007.cif
_cod_data_source_block           pa1007_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1670(6)
_cod_database_code               2001915