A library of vinyl phosphonate anions dimerize with cyanostars, form supramolecular polymers and undergo statistical sorting.
Chen, Yusheng; Kuvayskaya, Anastasia; Pink, Maren; Sellinger, Alan; Flood, Amar H.; Chemical science 15 (2023) 389–398; doi:10.1039/d3sc03685e

data_1570427
_publ_section_title
;
 A library of vinyl phosphonate anions dimerize with cyanostars, form
 supramolecular polymers and undergo statistical sorting.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              389
_journal_page_last               398
_journal_paper_doi               10.1039/d3sc03685e
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C65 H65 N5, C16 H36 N, C8 H8 O3 P'
_chemical_formula_sum            'C89 H109 N6 O3 P'
_chemical_formula_weight         1341.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.4570(10)
_cell_angle_beta                 112.340(2)
_cell_angle_gamma                97.4620(10)
_cell_formula_units_Z            2
_cell_length_a                   16.3782(4)
_cell_length_b                   16.4347(6)
_cell_length_c                   18.8864(6)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.31
_cell_volume                     4157.2(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2019)'
_computing_data_collection       'BIS v6.2.14 (Bruker_AXS, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_molecular_graphics
;
C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich
"ShelXle: a Qt graphical user interface for SHELXL"
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX4 v2021.6-RC4 (Bruker AXS, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'1 deg frames measured 90, 60, and 2s, detector distance of 5cm'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            192781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke,
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination"
J. Appl. Cryst. (2015), 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         19054
_refine_ls_number_restraints     2581
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9623
_reflns_number_total             19054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03685e2.cif
_cod_data_source_block           22149
_cod_depositor_comments
'Adding full bibliography for 1570426--1570428.cif.'
_cod_database_code               1570427
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              39514