High-spin enforcement in first-row metal complexes of a constrained polyaromatic ligand: synthesis, structure, and properties
Chen, Lizhu; Dulaney, Hunter A.; Wilkins, Branford O.; Farmer, Sarah; Zhang, Yanbing; Fronczek, Frank R.; Jurss, Jonah W.; New Journal of Chemistry 42 (2018) 18667–; doi:10.1039/C8NJ02072H

data_7057838
_publ_section_title
;
 High-spin enforcement in first-row metal complexes of a constrained
 polyaromatic ligand: synthesis, structure, and properties
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18667
_journal_paper_doi               10.1039/C8NJ02072H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C33 H22 F3 N4 O3 S Zn, C F3 O3 S'
_chemical_formula_sum            'C34 H22 F6 N4 O6 S2 Zn'
_chemical_formula_weight         826.04
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-10-12 deposited with the CCDC.
2018-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.650(5)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.63
_cell_volume                     1837.8(14)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
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_computing_data_reduction        'Saint, APEX v2017.3.0.'
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0138
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_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39220
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.364
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       shards
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_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
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_refine_diff_density_max         1.169
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6323
_refine_ls_number_restraints     796
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0551P)^2^+3.3404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5849
_reflns_number_total             6323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02072h2.cif
_cod_data_source_block           Zn-ly2
_cod_depositor_comments
'Adding full bibliography for 7057834--7057838.cif.'
_cod_database_code               7057838
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              25808
_shelx_fab_checksum              24148