Tetracyanobutadiene (TCBD) functionalized benzothiadiazole derivatives: effect of donor strength on the [2+2] cycloaddition‒retroelectrocyclization reaction
Rout, Yogajivan; Mobin, Shaikh M.; Misra, Rajneesh; New Journal of Chemistry 43 (2019) 12299–; doi:10.1039/C9NJ01887E

data_7058507
_publ_section_title
;
 Tetracyanobutadiene (TCBD) functionalized benzothiadiazole derivatives:
 effect of donor strength on the [2+2]
 cycloaddition--retroelectrocyclization reaction
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12299
_journal_paper_doi               10.1039/C9NJ01887E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C44 H34 Fe N6 S'
_chemical_formula_weight         734.68
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-12 deposited with the CCDC.    2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.691(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   8.5785(2)
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_cell_measurement_theta_max      71.1070
_cell_measurement_theta_min      4.4480
_cell_volume                     3763.54(15)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.480
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_exptl_absorpt_coefficient_mu    4.037
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_exptl_absorpt_correction_T_min  0.78816
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colour
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.230
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_refine_diff_density_rms         0.081
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_refine_ls_number_reflns         7236
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+0.0191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5575
_reflns_number_total             7236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01887e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7058507.cif.'
_cod_database_code               7058507
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.457
_shelx_estimated_absorpt_t_max   0.643
_shelx_res_checksum              27773