Structural and Electronic Effects Due to Fluorine Atoms on Dibenzotetraaza-Annulenes Complexes.
Pilia, Luca; Shuku, Yoshiaki; Dalgleish, Simon; Awaga, Kunio; Robertson, Neil; ACS omega 3 (2018) 10074–10083; doi:10.1021/acsomega.8b01442

data_4515920
_publ_section_title
;
 Structural and Electronic Effects Due to Fluorine Atoms on
 Dibenzotetraaza-Annulenes Complexes.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              10074
_journal_page_last               10083
_journal_paper_doi               10.1021/acsomega.8b01442
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C18 H6 Cu F8 N4'
_chemical_formula_sum            'C18 H6 Cu F8 N4'
_chemical_formula_weight         493.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.787(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.457(6)
_cell_length_b                   4.715(3)
_cell_length_c                   17.574(11)
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.51
_cell_volume                     769.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5649
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.800
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             486.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.7380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1454
_reflns_number_total             1757
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ao8b01442_si_002.cif
_cod_data_source_block           CuLF
_cod_original_cell_volume        769.9(8)
_cod_database_code               4515920
_shelx_res_checksum              6232
_shelx_hkl_checksum              50126