Perfluorohalogenated naphthalenes: synthesis, crystal structure, and intermolecular interaction
Ohtsuka, Naoya; Ota, Hino; Sugiura, Satoshi; Kakinuma, Shuya; Sugiyama, Haruki; Suzuki, Toshiyasu; Momiyama, Norie; CrystEngComm 26 (2024) 764–772; doi:10.1039/D3CE01124K

data_7248004
_publ_section_title
;
 Perfluorohalogenated naphthalenes: synthesis, crystal structure, and
 intermolecular interaction
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              764
_journal_page_last               772
_journal_paper_doi               10.1039/D3CE01124K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C3 F2 I'
_chemical_formula_sum            'C3 F2 I'
_chemical_formula_weight         200.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-07-02 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.291(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.9881(8)
_cell_length_b                   6.0289(4)
_cell_length_c                   9.0193(10)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.60
_cell_volume                     427.38(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2554
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         2.591
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.366
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_number_parameters     55
_refine_ls_number_reflns         769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                695
_reflns_number_total             769
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d3ce01124k2.cif
_cod_data_source_block           F4I2Bz
_cod_depositor_comments
'Adding full bibliography for 7248004--7248006.cif.'
_cod_database_code               7248004
_shelx_res_checksum              5164