Coexistence of 1 : 1 and 2 : 1 inclusion complexes of indigo carmine
Yanshyna, Oksana; Avram, Liat; Shimon, Linda J. W.; Klajn, Rafal; Chemical Communications  (2022) –; doi:10.1039/D1CC07081A

data_7129603
_publ_section_title
;
 Coexistence of 1&#x2009;:&#x2009;1 and 2&#x2009;:&#x2009;1 inclusion
 complexes of indigo carmine
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07081A
_journal_year                    2022
_chemical_formula_sum            'C256 H320 N98 Na2 O181 Pd12 S8'
_chemical_formula_weight         9245.34
_chemical_name_common            'indigo carmine'
_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
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                78.576(2)
_cell_angle_beta                 82.416(2)
_cell_angle_gamma                82.952(2)
_cell_formula_units_Z            1
_cell_length_a                   18.9000(5)
_cell_length_b                   20.5889(5)
_cell_length_c                   30.2601(8)
_cell_measurement_reflns_used    44083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9810
_cell_measurement_theta_min      1.6540
_cell_volume                     11384.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            216791
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.555
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (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            blue-black
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             4692
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.042
_platon_squeeze_details
;
;
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2545
_refine_ls_number_reflns         49948
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1247P)^2^+117.9783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.2861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34333
_reflns_number_total             49948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc07081a2.cif
_cod_data_source_block           22c1
_cod_original_cell_volume        11384.3(5)
_cod_database_code               7129603
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.975
_oxdiff_exptl_absorpt_empirical_full_min 0.768
_oxdiff_exptl_absorpt_empirical_full_max 1.384
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              64525