α-Phase <i>p</i>-Dichlorobenzene at 293K
Estop, Eugènia; Alvarez-Larena, Angel; Belaaraj, Abdesselam; Solans, Xavier; Labrador, Manuel; Acta Crystallographica Section C 53 (1997) 1932–1935; doi:10.1107/S0108270197007737

data_2006743
_publ_contact_author
;
Eugenia Estop
Unidad de Cristalograf\'ia y Mineralog\'ia
Universidad Aut\'onoma de Barcelona
08193 Bellaterra
SPAIN
;
_publ_section_title
;
 \a-Phase <i>p</i>-Dichlorobenzene at 293K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1932
_journal_page_last               1935
_journal_paper_doi               10.1107/S0108270197007737
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C6 H4 Cl2'
_chemical_formula_weight         146.99
_chemical_name_systematic
;
p-dichlorobenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.78(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.762(3)
_cell_length_b                   5.832(2)
_cell_length_c                   4.039(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     320.6(2)
_computing_molecular_graphics    'PLUTON93 (Spek, 1993)'
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW-1100'
_diffrn_measurement_method       '\w--2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            430
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.287
_refine_ls_extinction_coef       0.12(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    'H atoms riding, see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_obs          .0495
_refine_ls_shift/esd_max         -0.037
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0961P)^2^+0.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1361
_refine_ls_wR_factor_obs         .1355
_reflns_number_observed          427
_reflns_number_total             430
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1477.cif
_cod_data_source_block           pdcb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0961P)^2^+0.1088P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0961P)^2^+0.1088P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2006743