The CF3TMS adduct of anthraquinone as a monomer for making polymers with potential as separation membranes
Wu, Kim Jiayi; Tobin, John M.; Ji, Anli; Shi, Yang; Ye, Chunchun; Nichol, Gary S.; Fuoco, Alessio; Longo, Mariagiulia; Jansen, Johannes C.; McKeown, Neil B.; Polymer Chemistry 15 (2024) 4312–4318; doi:10.1039/D4PY01002G

data_1572917
_publ_section_title
;
 The CF3TMS adduct of anthraquinone as a monomer for making polymers with
 potential as separation membranes
;
_journal_issue                   42
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4312
_journal_page_last               4318
_journal_paper_doi               10.1039/D4PY01002G
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H22 F6 O2'
_chemical_formula_sum            'C30 H22 F6 O2'
_chemical_formula_weight         528.498
_chemical_name_systematic
9,10-bis(4?-methoxyphenyl)-9,10-bis(trifluoromethyl)-9,10-dihydroanthracene
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-23
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.734(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1886(17)
_cell_length_b                   9.8424(10)
_cell_length_c                   16.2722(19)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.91
_cell_measurement_theta_min      2.49
_cell_volume                     2354.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       APEX4
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81926
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9982
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.33
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.9622.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             1088.937
_exptl_crystal_recrystallization_method
'The material was recrystallised from isopropanol by slow evaporation'
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.2590
_refine_diff_density_min         -0.2640
_refine_diff_density_rms         0.0620
_refine_ls_d_res_high            0.6499
_refine_ls_d_res_low             8.7523
_refine_ls_goodness_of_fit_ref   1.0894
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0894
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0022P)^2^+0.0391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0285
_refine_ls_wR_factor_ref         0.0320
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -24
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -12
_reflns_number_gt                7243
_reflns_number_total             8961
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4py01002g2.cif
_cod_data_source_block           NM23007
_cod_depositor_comments          'Adding full bibliography for 1572917.cif.'
_cod_original_cell_volume        2354.9(5)
_cod_database_code               1572917
_olex2_refinement_description
;
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      cc-pVTZ
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2023-02-23_12-34-32
;
_olex2_submission_original_sample_id AJ008
_olex2_submission_special_instructions 'No special instructions were received'