3,11-Dibromo-14-(4-chlorophenyl)-14<i>H</i>-dibenzo[<i>a</i>,<i>j</i>]xanthene dimethylformamide monosolvate
Song, Yong Bin; Liu, Bo; Acta Crystallographica Section E 68 (2012) o1460–; doi:10.1107/S1600536812016200

data_2234713
_publ_section_title
;
 3,11-Dibromo-14-(4-chlorophenyl)-14<i>H</i>-dibenzo[<i>a</i>,<i>j</i>]xanthene
 dimethylformamide monosolvate
;
_journal_coeditor_code           LD2054
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1460
_journal_paper_doi               10.1107/S1600536812016200
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C27 H15 Br2 Cl O, C3 H7 N O'
_chemical_formula_moiety         'C27 H15 Br2 Cl O, C3 H7 N O'
_chemical_formula_sum            'C30 H22 Br2 Cl N O2'
_chemical_formula_weight         623.74
_chemical_name_systematic
;
3,11-Dibromo-14-(4-chlorophenyl)-14<i>H</i>-dibenzo[<i>a</i>,<i>j</i>]xanthene
dimethylformamide monosolvate
;
_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           SHELXL-97
_cell_angle_alpha                74.4430(10)
_cell_angle_beta                 80.9670(10)
_cell_angle_gamma                71.4480(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8558(12)
_cell_length_b                   10.9385(12)
_cell_length_c                   11.8946(13)
_cell_measurement_reflns_used    2346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.36
_cell_volume                     1286.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       14
_diffrn_reflns_number            8696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    3.285
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0445P)^2^+0.0361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2902
_reflns_number_total             4522
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2054.cif
_cod_data_source_block           I
_cod_database_code               2234713
_cod_database_fobs_code          2234713