1,3,5-Trichloro-2,4,6-tris(dichloromethyl)benzene
Tober, Natalie; Schollmeyer, Dieter; Detert, Heiner; IUCrData 2 (2017) x170227–; doi:10.1107/S2414314617002279

data_1545489
_publ_section_title
;
 1,3,5-Trichloro-2,4,6-tris(dichloromethyl)benzene
;
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170227
_journal_paper_doi               10.1107/S2414314617002279
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C9 H3 Cl9'
_chemical_formula_moiety         'C9 H3 Cl9'
_chemical_formula_sum            'C9 H3 Cl9'
_chemical_formula_weight         430.16
_chemical_name_systematic
;
1,3,5-Trichloro-2,4,6-tris(dichloromethyl)benzene
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5435(2)
_cell_length_b                   9.5435(2)
_cell_length_c                   15.9424(4)
_cell_measurement_reflns_used    56414
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.49
_cell_volume                     1452.01(6)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 1999)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 1999)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1999)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34268
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.487
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.674
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1575 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+3.8476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3429
_reflns_number_total             3561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4040sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1452.01(7)
_cod_database_code               1545489
_cod_database_fobs_code          1545489
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.808
_shelx_hkl_checksum              18472
_shelx_res_checksum              81273