PO(CH2CH2CF3)3: an organic ultraviolet nonlinear optical material without any anionic group
Lin, Liting; Li, Xiaoqian; Qian, Kun; Cheng, Lin; Zhong, Youquan; Xu, Hua; RSC Advances 12 (2022) 4955–4960; doi:10.1039/D1RA08768A

data_7244378
_publ_section_title
;
 PO(CH2CH2CF3)3: an organic ultraviolet nonlinear optical material without
 any anionic group
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4955
_journal_page_last               4960
_journal_paper_doi               10.1039/D1RA08768A
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C9 H12 F9 O1 P1'
_chemical_formula_sum            'C9 H12 F9 O P'
_chemical_formula_weight         338.154
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_Int_Tables_number      161
_audit_creation_date             2020-07-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.3547(5)
_cell_length_b                   15.3547(5)
_cell_length_c                   10.0767(5)
_cell_measurement_reflns_used    4011
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.2670
_cell_measurement_theta_min      2.6620
_cell_volume                     2057.46(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.8789
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.8789
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5439
_diffrn_reflns_point_group_measured_fraction_full 0.9750
_diffrn_reflns_point_group_measured_fraction_max 0.7987
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.58
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       needle
_exptl_crystal_F_000             1021.760
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3221
_refine_diff_density_min         -0.2387
_refine_diff_density_rms         0.0450
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.01(18)
_refine_ls_d_res_high            0.6785
_refine_ls_d_res_low             7.6774
_refine_ls_goodness_of_fit_ref   1.0258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1218
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0258
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+1.1095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.717
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              12
_reflns_limit_l_min              -13
_reflns_number_gt                1103
_reflns_number_total             1218
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra08768a2.cif
_cod_data_source_block           R3C
_cod_original_sg_symbol_Hall     ' R 3 -2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7244378
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b)
;
_olex2_submission_special_instructions 'No special instructions were received'