Incorporation of carboxylated pillar[5]arene and strontium(ii) into supramolecular coordination complexes of different nuclearities
Butkiewicz, Helena; Sashuk, Volodymyr; Danylyuk, Oksana; CrystEngComm 23 (2021) 3265–3269; doi:10.1039/D1CE00334H

data_7242605
_publ_section_title
;
 Incorporation of carboxylated pillar[5]arene and strontium(ii) into
 supramolecular coordination complexes of different nuclearities
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3265
_journal_page_last               3269
_journal_paper_doi               10.1039/D1CE00334H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C55 H48 O30, 2(C12 H9 N2), 2(C2 H6 O), 4.3 (H2 O)'
_chemical_formula_sum            'C82.5 H86 N4 O36.3'
_chemical_formula_weight         1714.35
_chemical_name_common
'carboxylated pillar[5]arene exclusion complex with phenanthroline'
_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     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                73.904(3)
_cell_angle_beta                 72.539(4)
_cell_angle_gamma                64.366(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9854(6)
_cell_length_b                   14.3768(5)
_cell_length_c                   23.0984(9)
_cell_measurement_reflns_used    12039
_cell_measurement_temperature    100.0(1)
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_cell_volume                     3935.1(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23524
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         63.691
_diffrn_reflns_theta_min         5.785
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84498
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             1799
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1274
_refine_ls_number_reflns         12940
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0906
_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^)+(0.1683P)^2^+9.2489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11013
_reflns_number_total             12940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00334h2.cif
_cod_data_source_block           pa5_phen_2
_cod_depositor_comments
'Adding full bibliography for 7242603--7242605.cif.'
_cod_original_formula_sum        'C82.50 H86 N4 O36.30'
_cod_database_code               7242605
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-3
_shelx_res_checksum              25590
_shelx_hkl_checksum              47977