Coligand driven diverse organometallation in benzothiazolyl-hydrazone derivatized pyrene: ortho vs. peri C‒H activation
Dinda, Soumitra; Patra, Sarat Chandra; Roy, Subhadip; Halder, Supriyo; Weyhermüller, Thomas; Pramanik, Kausikisankar; Ganguly, Sanjib; New Journal of Chemistry 44 (2020) 1407–1417; doi:10.1039/C9NJ05088D

data_7059174
_publ_section_title
;
 Coligand driven diverse organometallation in benzothiazolyl-hydrazone
 derivatized pyrene: ortho vs. peri C--H activation
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1407
_journal_page_last               1417
_journal_paper_doi               10.1039/C9NJ05088D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C61 H43 N3 O P2 Ru S'
_chemical_formula_weight         1029.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-30 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                86.801(3)
_cell_angle_beta                 86.645(3)
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_cell_length_b                   12.2483(15)
_cell_length_c                   21.905(3)
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_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.166
_cell_measurement_theta_min      1.802
_cell_volume                     2393.0(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker AXS SMART APEX II'
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_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       28
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       parallelepiped
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.1249
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+17.5154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7993
_reflns_number_total             10573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05088d2.cif
_cod_data_source_block           5a
_cod_depositor_comments
;Adding full bibliography for 7059171--7059175.cif.

 Adding full bibliography for 7059171--7059175.cif.
;
_cod_database_code               7059174
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