Cation-chloride cotransport mediated by an ion pair transporter.
Zhu, Jun; Wang, Xu-Dong; Luo, Jian; Ao, Yu-Fei; Wang, Qi-Qiang; Wang, De-Xian; Organic & biomolecular chemistry 19 (2021) 8586–8590; doi:10.1039/d1ob01617b

data_7158317
_publ_section_title
;
 Cation-chloride cotransport mediated by an ion pair transporter.
;
_journal_issue                   39
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8586
_journal_page_last               8590
_journal_paper_doi               10.1039/d1ob01617b
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C30 H50 Ca N8 O11, 2(I), C H Cl3, H2 O'
_chemical_formula_sum            'C31 H53 Ca Cl3 I2 N8 O12'
_chemical_formula_weight         1130.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.084(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2822(5)
_cell_length_b                   20.3116(5)
_cell_length_c                   16.7995(6)
_cell_measurement_reflns_used    19460
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5060
_cell_measurement_theta_min      1.6810
_cell_volume                     4642.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10593
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         1.691
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         10593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0272P)^2^+7.5310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9445
_reflns_number_total             10593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob01617b2.cif
_cod_data_source_block           mx6776e_tw
_cod_depositor_comments          'Adding full bibliography for 7158317.cif.'
_cod_database_code               7158317
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.597
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8117(12)
 0.1883(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10A,H10B} of O10, {H12C,H12D} of O12, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H11A,H11B} of O11, {H9A,H9B} of O9
3.a Riding coordinates:
 O10(H10A,H10B), O12(H12C,H12D)
3.b Rotating group:
 O9(H9A,H9B), O11(H11A,H11B)
3.c Ternary CH refined with riding coordinates:
 C31(H31)
3.d Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9C,H9D), C10(H10C,H10D), C11(H11C,
 H11D), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C21(H21A,H21B), C23(H23A,H23B)
3.e Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C30(H30)
3.f Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              59872
_olex2_submission_special_instructions 'No special instructions were received'