3,3'-{[(Biphenyl-2,2'-diyl)bis(methylene)]bis(oxy)}bis[<i>N</i>-(4-chlorophenyl)benzamide]
Rajadurai, Raj; Padmanabhan, Ramar; Meenakshi Sundaram, Soma Sundaram; Ananthan, Sarkkarai; Acta Crystallographica Section E 69 (2013) o914–o915; doi:10.1107/S160053681301009X

data_2237959
_publ_section_title
;
 3,3'-{[(Biphenyl-2,2'-diyl)bis(methylene)]bis(oxy)}bis[<i>N</i>-(4-chlorophenyl)benzamide]
;
_journal_coeditor_code           LX2280
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o914
_journal_page_last               o915
_journal_paper_doi               10.1107/S160053681301009X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C40 H30 Cl2 N2 O4'
_chemical_formula_moiety         'C40 H30 Cl2 N2 O4'
_chemical_formula_sum            'C40 H30 Cl2 N2 O4'
_chemical_formula_weight         673.56
_chemical_name_systematic
3,3'-{[(Biphenyl-2,2'-diyl)bis(methylene)]bis(oxy)}bis[<i>N</i>-(4-chlorophenyl)benzamide]
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.944(2)
_cell_angle_beta                 86.1630(10)
_cell_angle_gamma                69.368(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4761(2)
_cell_length_b                   11.9967(3)
_cell_length_c                   15.9238(4)
_cell_measurement_reflns_used    8220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.30
_cell_volume                     1643.07(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2004)'
_computing_molecular_graphics
'<i>ORTEP-3</i> (Farrugia, 2012) and <i>DIAMOND</i> (Brandenburg, 1998)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33102
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.8904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0393P)^2^+0.3325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                4799
_reflns_number_total             6937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2280.cif
_cod_data_source_block           I
_cod_original_cell_volume        1643.07(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2237959
_cod_database_fobs_code          2237959