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_1564351
_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 rmad
_chemical_formula_moiety
;
(C46 H38 Co2 N6 O6), (C10 H18 O), 2(N O3), 0.6(C3 H8 O), 0.592(O)
;
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_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
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_cell_volume                     2879.76(4)
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_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
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_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
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_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -14
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;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
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            red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 4479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(2)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11271
_refine_ls_number_restraints     637
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0826P)^2^+2.0979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                10774
_reflns_number_total             11271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           7a@3R
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C57.80 H60.80 Co2 N8 O14.19'
_cod_database_code               1564351
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.364
_shelx_estimated_absorpt_t_max   0.623
_shelx_res_checksum              82787
_shelx_hkl_checksum              90786