Trinitrophloroglucinol
Wolff, J. J.; Gredel, F.; Irngartinger, H.; Dreier, T.; Acta Crystallographica Section C 52 (1996) 3225–3227; doi:10.1107/S0108270196009523

data_2005703
_publ_section_title
;
 Trinitrophloroglucinol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3225
_journal_page_last               3227
_journal_paper_doi               10.1107/S0108270196009523
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H3 N3 O9'
_chemical_formula_weight         261.11
_chemical_name_systematic        ' 2,4,6-Trinitro-1,3,5-benzenetriol'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 111.53(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.397(1)
_cell_length_b                   6.083(1)
_cell_length_c                   9.671(1)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     459.52(11)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1988)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    Direct_methods_(SIR;_Burla_et_al.,_1989)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1276
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0.74
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.89
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1071
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/ [\s^2^(Fo^2^) + 0.0009 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1071
_reflns_number_total             1202
_reflns_observed_criterion       >2.5\s(I)
_cod_data_source_file            ab1389.cif
_cod_data_source_block           500pg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ [\s^2^(Fo^2^) + 0.0009
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
[\s^2^(Fo^2^) + 0.0009 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        459.5(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005703