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_7242603
_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 Sr, 3(C2 H6 O), 6.5 (H2 O)'
_chemical_formula_sum            'C61 H79 O39.5 Sr'
_chemical_formula_weight         1531.86
_chemical_name_common
'carboxylated pillar[5]arene coordination complex with Sr(II)'
_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                72.641(3)
_cell_angle_beta                 75.515(2)
_cell_angle_gamma                84.414(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8565(4)
_cell_length_b                   13.5028(5)
_cell_length_c                   20.6644(6)
_cell_measurement_reflns_used    12570
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.0801
_cell_measurement_theta_min      3.4276
_cell_volume                     3314.1(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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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 0.936
_diffrn_measured_fraction_theta_max 0.995
_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  0.0286
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20341
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_min         5.571
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80113
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       prism
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.763
_refine_diff_density_min         -2.512
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         11239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+36.0156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9733
_reflns_number_total             11239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00334h2.cif
_cod_data_source_block           pa5_srcl2
_cod_depositor_comments
'Adding full bibliography for 7242603--7242605.cif.'
_cod_original_formula_sum        'C61 H79 O39.50 Sr'
_cod_database_code               7242603
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.853
_shelxl_version_number           2013-3
_shelx_res_checksum              76132
_shelx_hkl_checksum              3353