A [2]pseudorotaxane based on a pillar[6]arene and its application in the construction of a metallosupramolecular polymer.
Xia, Danyu; Lv, Xiaoqing; Chen, Kexian; Wang, Pi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9954–9958; doi:10.1039/c9dt01713e

data_7700268
_publ_section_title
;
 A [2]pseudorotaxane based on a pillar[6]arene and its application in the
 construction of a metallosupramolecular polymer.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9954
_journal_page_last               9958
_journal_paper_doi               10.1039/c9dt01713e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'0.17(F6 P), 0.17(C24 N4), 0.17(C75 O23), 0.17(F5 P), 0.17(C2 O), 0.17(C2 N)'
_chemical_formula_sum            'C10 H10 F6 N O10 P'
_chemical_formula_weight         449.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-29
_audit_creation_method
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.881(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            23
_cell_length_a                   13.5526(7)
_cell_length_b                   23.8724(9)
_cell_length_c                   35.3444(14)
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    169.9
_cell_measurement_theta_max      29.5827
_cell_measurement_theta_min      2.8626
_cell_volume                     11433.7(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      169.9
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0185924000
_diffrn_orient_matrix_UB_12      -0.0104455000
_diffrn_orient_matrix_UB_13      0.0172708000
_diffrn_orient_matrix_UB_21      -0.0448078000
_diffrn_orient_matrix_UB_22      -0.0074204000
_diffrn_orient_matrix_UB_23      -0.0093537000
_diffrn_orient_matrix_UB_31      0.0197343000
_diffrn_orient_matrix_UB_32      -0.0267843000
_diffrn_orient_matrix_UB_33      -0.0041442000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            59929
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         2.87
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5198
_refine_diff_density_max         3.159
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         27464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.072
_refine_ls_R_factor_all          0.3836
_refine_ls_R_factor_gt           0.2897
_refine_ls_shift/su_max          3.687
_refine_ls_shift/su_mean         0.214
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6071
_refine_ls_wR_factor_ref         0.6383
_reflns_number_gt                11346
_reflns_number_total             27464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01713e1.cif
_cod_data_source_block           150922_xdy_hg5
_cod_depositor_comments          'Adding full bibliography for 7700268.cif.'
_cod_original_cell_volume        11433.7(8)
_cod_database_code               7700268
_chemical_oxdiff_formula         'c10 h10 o10 n1 p1 f6'
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;