<i>r</i>-1,<i>c</i>-2,<i>c</i>-3,<i>t</i>-4,5-Pentachloro-6-phenyltetralin
Bruno, Giuseppe; Panzalorto, Manuela; Nicoló, Francesco; Giannetto, Michele; Acta Crystallographica Section E 57 (2001) o1045–o1046; doi:10.1107/S1600536801016762

data_2200688
_publ_section_title
;
 <i>r</i>-1,<i>c</i>-2,<i>c</i>-3,<i>t</i>-4,5-Pentachloro-6-phenyltetralin
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1045
_journal_page_last               o1046
_journal_paper_doi               10.1107/S1600536801016762
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H11 Cl5'
_chemical_formula_moiety         'C16 H11 Cl5'
_chemical_formula_sum            'C16 H11 Cl5'
_chemical_formula_weight         380.50
_chemical_name_systematic
;
r-1,c-2,c-3,t-4,5-pentachloro-6-phenyltetralin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.321(3)
_cell_length_b                   9.101(2)
_cell_length_c                   14.279(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      13.00
_cell_volume                     1596.2(7)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1990)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'PARST95 (Nardelli, 1995) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .945
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2652
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .897
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular prismatic'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .14
_refine_diff_density_max         .519
_refine_diff_density_min         -.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          .0697
_refine_ls_R_factor_gt           .0468
_refine_ls_shift/su_max          -.097
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0788P)^2^+1.7180P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1540
_refine_ls_wR_factor_ref         .1274
_reflns_number_gt                1977
_reflns_number_total             2652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1596.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200688
_cod_database_fobs_code          2200688