Synthesis and characterization of unsymmetric indolodithienopyrrole and extended diindolodithienopyrrole.
Balaji, Ganapathy; Phua, Dazril Izrar; Shim, Wong Low; Valiyaveettil, Suresh; Organic letters 12 (2010) 232–235; doi:10.1021/ol902528b

data_1503347
_publ_section_title
;
 Synthesis and characterization of unsymmetric indolodithienopyrrole and
 extended diindolodithienopyrrole.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              232
_journal_page_last               235
_journal_paper_doi               10.1021/ol902528b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C22.75 H18 Cl0.5 N2 S2'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 99.7000(10)
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_cell_length_a                   29.2045(15)
_cell_length_b                   13.3826(7)
_cell_length_c                   11.4733(6)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.37
_cell_volume                     4420.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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
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_diffrn_reflns_limit_h_min       -37
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15417
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1672
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.865
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     263
_refine_ls_number_reflns         5077
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_refine_ls_R_factor_all          0.0800
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+4.0741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                4198
_reflns_number_total             5077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol902528b_si_002.cif
_cod_data_source_block           9105
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C22.75 H18 Cl0.50 N2 S2'
_cod_database_code               1503347