Protonation-induced self-assembly of bis-phenanthroline macrocycles into nanofibers arrayed with tetrachloroaurate, hexachloroplatinate or phosphomolybdate ions.
Tashiro, Shohei; Shimizu, Shun; Kuritani, Masumi; Shionoya, Mitsuhiko; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13948–13953; doi:10.1039/d0dt03287e

data_7705595
_publ_section_title
;
 Protonation-induced self-assembly of bis-phenanthroline macrocycles into
 nanofibers arrayed with tetrachloroaurate, hexachloroplatinate or
 phosphomolybdate ions.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13948
_journal_page_last               13953
_journal_paper_doi               10.1039/d0dt03287e
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C24 H17 N2), (P1 Mo12 O40), (C6 H15 N2 O2)'
_chemical_formula_sum            'C54 H49 Mo12 N6 O42 P'
_chemical_formula_weight         2636.24
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                115.9800(12)
_cell_angle_beta                 95.1937(9)
_cell_angle_gamma                102.8330(9)
_cell_formula_units_Z            1
_cell_length_a                   12.24560(12)
_cell_length_b                   12.33600(15)
_cell_length_c                   13.69940(18)
_cell_measurement_reflns_used    37490
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      2.66
_cell_volume                     1771.73(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2013/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43488
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.680
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1270.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.14
_refine_diff_density_min         -1.38
_refine_ls_abs_structure_details
;
 Flack x determined using 7899 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         16131
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0439P)^2^+10.7520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                16041
_reflns_number_total             16131
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0dt03287e2.cif
_cod_data_source_block           HdppPMo12O40
_cod_depositor_comments
'Adding full bibliography for 7705594--7705596.cif.'
_cod_original_formula_sum        'C54 H49 Mo12 N6 O42 P1'
_cod_database_code               7705595
_shelxl_version_number           2013-4
_shelx_res_checksum              4531