Quinoxaline-embedded polyacenoquinone esters: synthesis, electronic properties, and crystal structure.
Chou, Teh-Chang; Lin, Kuen-Cheng; Kon-no, Masaru; Lee, Chih-Ching; Shinmyozu, Teruo; Organic letters 13 (2011) 4588–4591; doi:10.1021/ol2017774

data_1502397
_publ_section_title
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 Quinoxaline-embedded polyacenoquinone esters: synthesis, electronic
 properties, and crystal structure.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4588
_journal_page_last               4591
_journal_paper_doi               10.1021/ol2017774
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C23 H13 Cl N2 O5'
_chemical_formula_weight         432.80
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4007(12)
_cell_length_b                   5.1306(3)
_cell_length_c                   17.9799(12)
_cell_measurement_reflns_used    1799
_cell_measurement_temperature    295(2)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
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_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4576
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.289
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_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                2011
_reflns_number_total             3036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol2017774_si_003.cif
_cod_data_source_block           ic14634
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1502397