2,2'-[1,2-Bis(4-chlorophenyl)ethane-1,2-diyl]bis(1-tetralone)
Daqing Shi; Liangce Rong; Juxian Wang; Xiangshan Wang; Hongwen Hu; Acta Crystallographica Section E 59 (2003) o1376–o1378; doi:10.1107/S1600536803017768

data_2202493
_publ_section_title
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 2,2'-[1,2-Bis(4-chlorophenyl)ethane-1,2-diyl]bis(1-tetralone)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1376
_journal_page_last               o1378
_journal_paper_doi               10.1107/S1600536803017768
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C34 H28 Cl2 O2'
_chemical_formula_moiety         'C34 H28 Cl2 O2'
_chemical_formula_sum            'C34 H28 Cl2 O2'
_chemical_formula_weight         539.46
_chemical_melting_point          492.0(10)
_chemical_name_systematic
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2,2'-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(1-tetralone)
;
_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
_cell_angle_alpha                103.540(10)
_cell_angle_beta                 112.970(10)
_cell_angle_gamma                93.890(10)
_cell_formula_units_Z            2
_cell_length_a                   10.411(2)
_cell_length_b                   10.9750(10)
_cell_length_c                   13.296(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.96
_cell_measurement_theta_min      4.36
_cell_volume                     1338.2(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        4.30
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1994)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.0082(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0415P)^2^+0.0134P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3392
_reflns_number_total             4671
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6261.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '491-493 ' was changed to '492.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '491-493 ' was changed to '492.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202493
_cod_database_fobs_code          2202493