A supramolecular double-helix based on complementary phosphate-guanidinium pairing.
Thiele, Maike; Octa-Smolin, Frescilia; Thölke, Simon; Wölper, Christoph; Linders, Jürgen; Mayer, Christian; Haberhauer, Gebhard; Niemeyer, Jochen; Chemical communications (Cambridge, England) 57 (2021) 9842–9845; doi:10.1039/d1cc04644f

data_7128908
_publ_section_title
;
 A supramolecular double-helix based on complementary
 phosphate-guanidinium pairing.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9842
_journal_page_last               9845
_journal_paper_doi               10.1039/d1cc04644f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C44.92 H38.29 N3 O5.43 P'
_chemical_formula_weight         738.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.708(3)
_cell_angle_beta                 72.212(2)
_cell_angle_gamma                86.459(3)
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_cell_length_a                   18.1178(12)
_cell_length_b                   19.5762(12)
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_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      33.06
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_cell_volume                     7462.1(8)
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
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_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
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_diffrn_measured_fraction_theta_max 0.876
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; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.75
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             3098
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.201
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2038
_refine_ls_number_reflns         50065
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+3.0116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33644
_reflns_number_total             50065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04644f2.cif
_cod_data_source_block           fos016_27m
_cod_depositor_comments
'Adding full bibliography for 7128905--7128910.cif.'
_cod_database_code               7128908
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              77144
_shelx_hkl_checksum              97667