Crystal structure of <i>r</i>-1,<i>c</i>-2-dibenzoyl-<i>t</i>-3,<i>t</i>-4-bis-(2-nitro-phen-yl)cyclo-butane.
Velasco Ximello, Manuel; Bernès, Sylvain; Pérez-Benítez, Aarón; Hernández Pareja, Ulises; Mendoza, Angel; Juárez Posadas, Jorge R; Vázquez Bravo, Jaime; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1866–1870; doi:10.1107/S2056989017015936

data_2311515
_publ_section_title
;
 Crystal structure of
 <i>r</i>-1,<i>c</i>-2-dibenzoyl-<i>t</i>-3,<i>t</i>-4-bis-(2-nitro-phen-yl)cyclo-butane.
;
_journal_coeditor_code           EX2002
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1866
_journal_page_last               1870
_journal_paper_doi               10.1107/S2056989017015936
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C30 H22 N2 O6'
_chemical_formula_moiety         'C30 H22 N2 O6'
_chemical_formula_sum            'C30 H22 N2 O6'
_chemical_formula_weight         506.49
_chemical_melting_point          517
_chemical_name_common
<i>r</i>-1,<i>c</i>-2-Dibenzoyl-<i>t</i>-3,<i>t</i>-4-bis(2-nitrophenyl)cyclobutane
_chemical_name_systematic
;
[3,4-Bis(2-nitrophenyl)cyclobutane-1,2-diyl]bis[(phenyl)methanone]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                78.863(4)
_cell_angle_beta                 87.472(5)
_cell_angle_gamma                85.238(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2599(5)
_cell_length_b                   10.5614(5)
_cell_length_c                   16.7351(8)
_cell_measurement_reflns_used    5272
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.8620
_cell_measurement_theta_min      3.5680
_cell_volume                     1254.13(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25649
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.272
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.1873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                3292
_reflns_number_total             5116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2002sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1254.13(13)
_cod_database_code               2311515
_shelx_hkl_checksum              94168
_shelx_res_checksum              17188