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_7242169
_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_formula_moiety         'C31 H45 Co N5 O4 P2 S4'
_chemical_formula_sum            'C31 H45 Co N5 O4 P2 S4'
_chemical_formula_weight         800.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 102.254(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.624(5)
_cell_length_b                   9.1342(19)
_cell_length_c                   18.340(4)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      2.57
_cell_volume                     3867.4(14)
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.506
_diffrn_reflns_theta_min         2.565
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.8806.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.447
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0610
_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^+1.8142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2898
_reflns_number_total             4860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01871f2.cif
_cod_data_source_block           k8_25
_cod_depositor_comments
'Adding full bibliography for 7242167--7242170.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242169
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              87437