Crystal structure of 8-[7,8-bis(4-chlorobenzoyl)-7<i>H</i>-cyclopenta[<i>a</i>]acenaphthylen-9-yl]naphthalene-1-carboxylic acid
Jacob, Jomon P.; Sithambaresan, M.; Kunjachan, Christy; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 71 (2015) 38–41; doi:10.1107/S2056989014026334

data_2240300
_publ_section_title
;
 Crystal structure of
 8-[7,8-bis(4-chlorobenzoyl)-7<i>H</i>-cyclopenta[<i>a</i>]acenaphthylen-9-yl]naphthalene-1-carboxylic
 acid
;
_journal_coeditor_code           HB7324
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              38
_journal_page_last               41
_journal_paper_doi               10.1107/S2056989014026334
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C40 H22 Cl2 O4'
_chemical_formula_moiety         'C40 H22 Cl2 O4'
_chemical_formula_sum            'C40 H22 Cl2 O4'
_chemical_formula_weight         637.47
_chemical_name_systematic
;
8-[7,8-Bis(4-chlorobenzoyl)-7<i>H</i>-cyclopenta[<i>a</i>]acenaphthylen-9-yl]\
naphthalene-1-carboxylic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                84.669(3)
_cell_angle_beta                 88.468(3)
_cell_angle_gamma                72.364(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1617(6)
_cell_length_b                   12.5518(8)
_cell_length_c                   13.9305(8)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.090
_cell_measurement_theta_min      2.4405
_cell_volume                     1520.05(17)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2010)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0529P)^2^+1.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                4251
_reflns_number_total             5287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7324sup1.cf
_cod_data_source_block           I
_cod_database_code               2240300
_cod_database_fobs_code          2240300
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              45184
_shelx_res_checksum              18633
_shelxl_version_number           2.014