A homochiral tartrate-bridged dinuclear chromium(III) complex anion with a resonance-assisted hydrogen bond for proton conduction.
Dunatov, Marko; Zhao, Zhibo; Žilić, Dijana; Androš Dubraja, Lidija; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9315–9322; doi:10.1039/d4dt00783b

data_7715964
_publ_section_title
;
 A homochiral tartrate-bridged dinuclear chromium(III) complex anion with
 a resonance-assisted hydrogen bond for proton conduction.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9315
_journal_page_last               9322
_journal_paper_doi               10.1039/d4dt00783b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         '(C56  H21  Cr2  N4  O24), 9(H2O), (Na)'
_chemical_formula_sum            'C28 H39 Cr2 N4 Na O21'
_chemical_formula_weight         894.62
_chemical_name_common            'sodium L-tartrate-bipyridine-chromium(III)'
_chemical_name_systematic        'sodium L-tartrate-bipyridine-chromium(III)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-05-05 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.661(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0907(6)
_cell_length_b                   8.6541(2)
_cell_length_c                   22.8011(5)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      76.7440
_cell_measurement_theta_min      3.4900
_cell_volume                     3894.02(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Mercury (2020)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR-2019 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35728
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.644
_diffrn_reflns_theta_min         3.547
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       stick
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 4197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         15014
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+2.8688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.862
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                12819
_reflns_number_total             15014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00783b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715963--7715965.cif.'
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               7715964
_shelx_shelxl_version_number     2017/1
_oxdiff_exptl_absorpt_empirical_full_min 0.265
_oxdiff_exptl_absorpt_empirical_full_max 4.460
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              94354
_shelx_fab_checksum              78123