Effects of Donor and Acceptor Units Attached with Benzoselenadiazole: Optoelectronic and Self-Assembling Patterns
Mondal, Sahidul; Konda, Maruthi; Kauffmann, Brice; Manna, Manoj K.; Das, Apurba K.; Crystal Growth & Design 15 (2015) 5548–; doi:10.1021/acs.cgd.5b01179

data_4513666
_publ_section_title
;
 Effects of Donor and Acceptor Units Attached with Benzoselenadiazole:
 Optoelectronic and Self-Assembling Patterns
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5548
_journal_paper_doi               10.1021/acs.cgd.5b01179
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C20 H16 N2 O2 Se'
_chemical_formula_weight         395.30
_space_group_crystal_system      monoclinic
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_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.187(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.979(2)
_cell_length_b                   7.2774(13)
_cell_length_c                   32.707(6)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    120(2)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_molecular_graphics
'ShelXle (H&#x00C3;&#x00BC;bschle, Sheldrick and Dittrich, 2011)'
_computing_publication_material  'PLATON (Spek, 2009)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            22762
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.224
_diffrn_reflns_theta_min         3.679
_diffrn_source                   'Rigaku FRX rotating anode'
_exptl_absorpt_coefficient_mu    3.129
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+3.5440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5467
_reflns_number_total             5883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01179_si_002.cif
_cod_data_source_block           sm36
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513665--4513666.cif.
;
_cod_database_code               4513666
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.573
_shelx_res_checksum              27567
_shelx_hkl_checksum              57236