Structural chemistry of decalins and perfluorodecalins
Paska, Bartłomiej; Cichowicz, Grzegorz; Rzepiński, Patryk; Cyrański, Michał Ksawery; Dobrzycki, Łukasz; Boese, Roland; CrystEngComm 26 (2024) 2474–2490; doi:10.1039/D3CE01117H

data_7248450
_publ_section_title
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 Structural chemistry of decalins and perfluorodecalins
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2474
_journal_page_last               2490
_journal_paper_doi               10.1039/D3CE01117H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C10 F18'
_chemical_formula_weight         462.10
_chemical_melting_point          268
_chemical_name_systematic        cis-Perfluorodecalin
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_update_record
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 106.4297(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1772(10)
_cell_length_b                   6.2586(2)
_cell_length_c                   13.1557(7)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.1225
_cell_measurement_theta_min      2.4725
_cell_volume                     1356.56(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6356
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             888
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.165
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         1154
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+1.1339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                848
_reflns_number_total             1154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           c_pFDec_k200K_200K
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248450
_shelx_res_checksum              28518