1,1'-(Ethenylidene)bis(4-chlorobenzene)
Jabbar, Md. Abdul; Aritome, Isao; Shimakoshi, Hisashi; Hisaeda,Yoshio; Acta Crystallographica Section C 62 (2006) o663–o665; doi:10.1107/S0108270106040753

data_2015644
_publ_section_title
;
 1,1'-(Ethenylidene)bis(4-chlorobenzene)
;
_journal_coeditor_code           GZ3023
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o663
_journal_page_last               o665
_journal_paper_doi               10.1107/S0108270106040753
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H10 Cl2'
_chemical_formula_moiety         'C14 H10 Cl2'
_chemical_formula_sum            'C14 H10 Cl2'
_chemical_formula_weight         249.12
_chemical_melting_point          358.0
_chemical_name_common            DDNU
_chemical_name_systematic
;
1,1'-(ethenylidene)bis(4-chlorobenzene)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.210(4)
_cell_angle_beta                 102.457(3)
_cell_angle_gamma                108.561(4)
_cell_formula_units_Z            4
_cell_length_a                   9.715(2)
_cell_length_b                   9.745(2)
_cell_length_c                   13.868(2)
_cell_measurement_reflns_used    1592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.42
_cell_volume                     1209.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7314
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  415
_diffrn_standards_number         59
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0845P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                2835
_reflns_number_total             4553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3023.cif
_cod_data_source_block           I
_cod_database_code               2015644
_cod_database_fobs_code          2015644