Use of a cyclo-P4 building block ‒ A Way to Networks of Host-Guest Assemblies
Scheer, Manfred; Presypkina, Eugenia V.; Virovets, Alexander Viktorovich; Bielmeier, Martin; Chemical Science  (2020) –; doi:10.1039/D0SC03437A

data_1558832
_publ_section_title
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 Use of a cyclo-P4 building block -- A Way to Networks of Host-Guest
 Assemblies
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03437A
_journal_year                    2020
_chemical_formula_moiety
'C30 H42 Ag O4 P8 Ta2, Sb F6, (C H2 Cl2)0.35 '
_chemical_formula_structural
'[(C13 H21 Ta (C O)2 P4)2 Ag](Sb F6) * 0.35(C H2 Cl2)'
_chemical_formula_sum            'C30.35 H42.7 Ag Cl0.7 F6 O4 P8 Sb Ta2'
_chemical_formula_weight         1449.64
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.742(4)
_cell_angle_beta                 90.464(4)
_cell_angle_gamma                101.225(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4796(5)
_cell_length_b                   14.2670(6)
_cell_length_c                   17.0118(8)
_cell_measurement_reflns_used    5891
_cell_measurement_temperature    89.9(4)
_cell_measurement_theta_max      73.5030
_cell_measurement_theta_min      3.8420
_cell_volume                     2476.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2015/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      89.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17168
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.301
_diffrn_reflns_theta_min         3.868
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.582
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       rod
_exptl_crystal_F_000             1373
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.033
_refine_diff_density_max         5.615
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9589
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6812
_reflns_number_total             9589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03437a2.cif
_cod_data_source_block           prof
_cod_original_formula_sum        'C30.35 H42.70 Ag Cl0.70 F6 O4 P8 Sb Ta2'
_cod_database_code               1558832
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.514
_oxdiff_exptl_absorpt_empirical_full_max 1.696
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              38048