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_7242604
_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
'2(C55 H46 O30) Sr4, C12 H8 N2, C2 H6 O, 17.5(H2 O)'
_chemical_formula_sum            'C124 H136 N2 O77.5 Sr4'
_chemical_formula_weight         3244.82
_chemical_name_common
'carboxylated pillar[5]arene coordination complex with Sr(II) and phenanthroline'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.186(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5830(11)
_cell_length_b                   23.6561(6)
_cell_length_c                   26.7360(11)
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.0035
_cell_measurement_theta_min      3.6991
_cell_volume                     14224.6(10)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_unetI/netI     0.1979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48739
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        65.086
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_min         5.572
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72302
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             6664
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.788
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         24152
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.1146
_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^)+(0.1990P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12059
_reflns_number_total             24152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00334h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7242603--7242605.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C124 H136 N2 O77.50 Sr4'
_cod_database_code               7242604
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              40851
_shelx_hkl_checksum              28275