Benzochalcogendiazole-based conjugated molecules: investigating the effects of substituents and heteroatom juggling.
Patel, Heta A.; Bhanvadia, Viraj J.; Mande, Hemant M.; Zade, Sanjio S.; Patel, Arun L.; Organic & biomolecular chemistry 17 (2019) 9467–; doi:10.1039/c9ob01762c

data_7157156
_publ_section_title
;
 Benzochalcogendiazole-based conjugated molecules: investigating the
 effects of substituents and heteroatom juggling.
;
_journal_issue                   43
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9467
_journal_paper_doi               10.1039/c9ob01762c
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         '3(C24 H20 N2 Se)'
_chemical_formula_sum            'C72 H60 N6 Se3'
_chemical_formula_weight         1246.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-19 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.924(3)
_cell_angle_beta                 101.853(4)
_cell_angle_gamma                111.378(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8825(6)
_cell_length_b                   12.7306(5)
_cell_length_c                   20.6914(8)
_cell_measurement_reflns_used    6378
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7320
_cell_measurement_theta_min      3.7800
_cell_volume                     2838.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1702
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.8488
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     43.00  98.00   1.00    2.75    --   19.44-178.00  90.00   55
  2  \w     12.00  48.00   1.00    2.75    --   19.44 -77.00 150.00   36
  3  \w    -54.00  92.00   1.00    2.75    --   19.44   0.00 150.00  146
  4  \w     61.00  94.00   1.00    2.75    --   19.44 178.00 -60.00   33
  5  \w     64.00  95.00   1.00    2.75    --   19.44 178.00 120.00   31
  6  \w    -50.00   7.00   1.00    2.75    --   19.44 -77.00 150.00   57
  7  \w    -53.00   1.00   1.00    2.75    --  -20.38 -57.00  60.00   54
  8  \w    -85.00 -53.00   1.00    2.75    --  -20.38 178.00-180.00   32
  9  \w    -23.00   3.00   1.00    2.75    --  -20.38 -99.00 120.00   26
 10  \w    -24.00  23.00   1.00    2.75    --  -20.38 -99.00 -60.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243705000
_diffrn_orient_matrix_UB_12      0.0064638000
_diffrn_orient_matrix_UB_13      0.0347608000
_diffrn_orient_matrix_UB_21      -0.0591925000
_diffrn_orient_matrix_UB_22      -0.0071128000
_diffrn_orient_matrix_UB_23      0.0055430000
_diffrn_orient_matrix_UB_31      -0.0153172000
_diffrn_orient_matrix_UB_32      -0.0593605000
_diffrn_orient_matrix_UB_33      -0.0004402000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27620
_diffrn_reflns_theta_full        29.1323
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_density_diffrn    1.4581
_exptl_crystal_description       clear
_exptl_crystal_F_000             1271.9147
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.6791
_refine_diff_density_min         -0.7833
_refine_diff_density_rms         0.1457
_refine_ls_d_res_high            0.7300
_refine_ls_d_res_low             6.2373
_refine_ls_goodness_of_fit_ref   1.0209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0209
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                9493
_reflns_number_total             12985
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ob01762c2.cif
_cod_data_source_block           exp_1359
_cod_depositor_comments
'Adding full bibliography for 7157149--7157156.cif.'
_cod_database_code               7157156
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C68(H68), C74(H74), C79(H79), C50(H50), C67(H67), C13(H13),
 C65(H65), C49(H49), C64(H64), C11(H11), C76(H76), C17(H17), C10(H10), C14(H14),
  C52(H52), C36(H36), C22(H22), C38(H38), C62(H62), C80(H80), C8(H8), C37(H37),
 C9(H9), C19(H19), C73(H73), C71(H71), C43(H43), C25(H25), C77(H77), C26(H26),
 C44(H44), C16(H16), C40(H40), C53(H53), C63(H63), C35(H35), C20(H20), C47(H47),
  C70(H70), C23(H23), C41(H41)
2.b Idealised Me refined as rotating group:
 C72(H72a,H72b,H72c), C81(H81a,H81b,H81c), C54(H54a,H54b,H54c), C27(H27a,H27b,
 H27c), C18(H18a,H18b,H18c), C45(H45a,H45b,H45c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.697