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_7128905
_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            'C22 H20 Na O6 P'
_chemical_formula_weight         434.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.328(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.211(2)
_cell_length_b                   8.5749(9)
_cell_length_c                   12.3647(13)
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.79
_cell_measurement_theta_min      2.90
_cell_volume                     2020.2(4)
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_collection       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type
; 
 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'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.235
_diffrn_reflns_theta_min         2.605
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       tablet
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.4489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4096
_reflns_number_total             6780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04644f2.cif
_cod_data_source_block           fos016_4m
_cod_depositor_comments
'Adding full bibliography for 7128905--7128910.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128905
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.985
_exptl_absorpt_special_details
;
Crystal faces:

     H       K       L      d(mm)

  -2.000   0.000  -1.000   0.08200
   2.000   1.000   0.000   0.03400
   0.000   0.000  -1.000   0.00100
   0.000   0.000   1.000   0.03800
   2.000   0.000   1.000   0.03700
  -1.000   1.000   0.000   0.11900
  -2.000   0.000   1.000   0.09400
  -1.000  -1.000   0.000   0.11000
   0.000   5.000  -1.000   0.08400
;
_shelx_res_checksum              16402
_shelx_hkl_checksum              4616