Crystalline sponge X-ray analysis coupled with supercritical fluid chromatography: a novel analytical platform for the rapid separation, isolation, and characterization of analytes.
Taniguchi, Yoshimasa; Miwa, Mayuka; Kitada, Naoki; The Analyst 146 (2021) 5230–5235; doi:10.1039/d1an00948f

data_1564341
_publ_section_title
;
 Crystalline sponge X-ray analysis coupled with supercritical fluid
 chromatography: a novel analytical platform for the rapid separation,
 isolation, and characterization of analytes.
;
_journal_issue                   17
_journal_name_full               'The Analyst'
_journal_page_first              5230
_journal_page_last               5235
_journal_paper_doi               10.1039/d1an00948f
_journal_volume                  146
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(C72 H48 Cl12 N24 Zn6), 1.9(C14 H12 O), 0.3(C5 H12 O)
;
_chemical_formula_sum            'C100.1 H74.4 Cl12 N24 O2.2 Zn6'
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_space_group_crystal_system      monoclinic
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;
2021-02-11 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
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_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -35
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_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
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            colorless
_exptl_crystal_density_diffrn    1.081
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_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Flack x determined using 12338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(4)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0719
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_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^)+(0.1688P)^2^+5.0202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2169
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                28647
_reflns_number_total             30066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           4a@1
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_cell_volume        15159.41(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C100.10 H74.40 Cl12 N24 O2.20 Zn6'
_cod_database_code               1564341
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.490
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              73153
_shelx_hkl_checksum              25869