Supramolecular chirality in the crystals of mononuclear and polymeric cobalt(ii) complexes with enantiopure and racemic N-thiophosphorylated thioureas
Kataeva, Olga; Metlushka, Kirill; Ivshin, Kamil; Yamaleeva, Zilya; Zinnatullin, Ruzal; Nikitina, Kristina; Badeeva, Elena; Khrizanforova, Vera; Budnikova, Yulia; Naumann, Marco; Wellm, Christoph; Alfonsov, Alexey; Kataev, Vladislav; Büchner, Bernd; Knupfer, Martin; CrystEngComm 23 (2021) 2081–2090; doi:10.1039/D0CE01871F

data_7242170
_publ_section_title
;
 Supramolecular chirality in the crystals of mononuclear and polymeric
 cobalt(ii) complexes with enantiopure and racemic N-thiophosphorylated
 thioureas
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2081
_journal_page_last               2090
_journal_paper_doi               10.1039/D0CE01871F
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C30 H44 Co N6 O4 P2 S4'
_chemical_formula_sum            'C30 H44 Co N6 O4 P2 S4'
_chemical_formula_weight         801.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-20 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6723(6)
_cell_length_b                   19.8452(9)
_cell_length_c                   7.4450(4)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.61
_cell_volume                     1872.30(16)
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_collection       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'enCIFer 2020.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            137379
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         2.736
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 2409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0334P)^2^+0.3518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5637
_reflns_number_total             5730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01871f2.cif
_cod_data_source_block           k1374
_cod_depositor_comments
'Adding full bibliography for 7242167--7242170.cif.'
_cod_database_code               7242170
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              24075