Stabilization of different redox levels of a tridentate benzoxazole amidophenoxide ligand when bound to Co(iii) or V(v).
Safaei, Elham; Balaghi, S. Esmael; Chiang, Linus; Clarke, Ryan M.; Martelino, Diego; Webb, Michael I.; Wong, Edwin W. Y.; Savard, Didier; Walsby, Charles J.; Storr, Tim; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13326–13336; doi:10.1039/c9dt02865j

data_7700829
_publ_section_title
;
 Stabilization of different redox levels of a tridentate benzoxazole
 amidophenoxide ligand when bound to Co(iii) or V(v).
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13326
_journal_page_last               13336
_journal_paper_doi               10.1039/c9dt02865j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C41 H52.50 N2.50 O5 V'
_chemical_formula_sum            'C41 H52.5 N2.5 O5 V'
_chemical_formula_weight         711.29
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc21mfvz
_audit_update_record
;
2019-02-04 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6570(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8902(6)
_cell_length_b                   12.6478(4)
_cell_length_c                   34.8696(10)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      11.93
_cell_volume                     8327.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39234
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.562
_diffrn_reflns_theta_min         11.858
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.186
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         14515
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+1.0451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1238
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              39
_reflns_limit_l_min              -42
_reflns_number_gt                11538
_reflns_number_total             14515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02865j2.cif
_cod_data_source_block           VOBISacac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700828--7700829.cif.
;
_cod_original_formula_sum        'C41 H52.50 N2.50 O5 V'
_cod_database_code               7700829