5,15-Diaza-6,16-dihydroxytetrabenzo[<i>b</i>,<i>e</i>,<i>k</i>,<i>n</i>]perylene
Mizuguchi, J.; Acta Crystallographica Section C 52 (1996) 2315–2317; doi:10.1107/S0108270196004271

data_2005435
_publ_section_title
5,15-Diaza-6,16-dihydroxytetrabenzo[<i>b</i>,<i>e</i>,<i>k</i>,<i>n</i>]perylene
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2315
_journal_page_last               2317
_journal_paper_doi               10.1107/S0108270196004271
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C34 H18 N2 O2'
_chemical_formula_weight         486.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.17(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.599(1)
_cell_length_b                   3.775(1)
_cell_length_c                   26.517(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      11.6
_cell_volume                     1056.7(3)
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), SCHAKAL92 (Keller, 1992)'
_computing_structure_refinement  'SDP in MULTAN82'
_computing_structure_solution    'SDP in MULTAN82 (Main et al., 1982)'
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3162
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      1.520
_exptl_crystal_density_method    'flotation in chloroform/dichloromethane'
_exptl_crystal_description       'acicular platelet'
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1822
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1822
_reflns_number_total             3102
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1086.cif
_cod_data_source_block           ta1086a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005435