5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol dimethylformamide disolvate
Nozari, Mohammad; Kaur, Manpreet; Jasinski, Jerry P.; Addison, Anthony W.; Arabi Shamsabadi, Ahmad; Soroush, Masoud; IUCrData 1 (2016) x161130–; doi:10.1107/S2414314616011305

data_1543675
_publ_section_title
;
 5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol
 dimethylformamide disolvate
;
_journal_coeditor_code           ZL4010
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161130
_journal_paper_doi               10.1107/S2414314616011305
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C34 H22 O2, 2C3 H7 N O'
_chemical_formula_moiety         'C34 H22 O2, 2(C3 H7 N O)'
_chemical_formula_sum            'C40 H36 N2 O4'
_chemical_formula_weight         608.71
_chemical_name_systematic
;
5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol
dimethylformamide disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0838(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3621(2)
_cell_length_b                   11.3559(2)
_cell_length_c                   15.1920(3)
_cell_measurement_reflns_used    2642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4060
_cell_measurement_theta_min      3.8610
_cell_volume                     1599.09(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer '
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction EOS Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5606
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.417
_diffrn_reflns_theta_min         4.880
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.93000
_exptl_absorpt_correction_T_min  0.68980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.241
_refine_ls_extinction_coef       0.0072(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0825P)^2^+0.2964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                2694
_reflns_number_total             3057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4010sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1599.10(6)
_cod_database_code               1543675
_cod_database_fobs_code          1543675
_shelx_hkl_checksum              72793
_shelx_res_checksum              86667