Synthesis, fabrication and characterization of 2-naphthyloxy group-substituted bis(2-pyridylimino)isoindoline and its derivatives as a positive electrode for vanadium redox flow battery applications.
Gümrükçü, Selin; Özçeşmeci, Mukaddes; Koçyiğit, Nilüfer; Kaya, Kerem; Gül, Ahmet; Şahin, Yücel; Özçeşmeci, İbrahim; Dalton transactions (Cambridge, England : 2003) 52 (2023) 5265–5276; doi:10.1039/d2dt03547b

data_7712656
_publ_section_title
;
 Synthesis, fabrication and characterization of 2-naphthyloxy
 group-substituted bis(2-pyridylimino)isoindoline and its derivatives as a
 positive electrode for vanadium redox flow battery applications.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5265
_journal_page_last               5276
_journal_paper_doi               10.1039/d2dt03547b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C30 H22 Cl N5 O Pd'
_chemical_formula_weight         610.37
_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-2014/7
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2023-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                79.298(7)
_cell_angle_beta                 87.886(7)
_cell_angle_gamma                70.496(7)
_cell_formula_units_Z            2
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_cell_length_b                   10.5581(12)
_cell_length_c                   16.7354(17)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     1412.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker_D8_VENTURE
_diffrn_measurement_method       omega_scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1756
_diffrn_reflns_av_unetI/netI     0.1878
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20957
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.218
_diffrn_source                   Sealed_Tube
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       rod
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.955
_exptl_transmission_factor_min   0.878
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     417
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+0.9952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2456
_reflns_number_total             4965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03547b2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712656--7712657.cif.
;
_cod_database_code               7712656
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              28493