Exploring enantioselective recognition of dTMP-Co-bpe coordination polymer for natural amino acids using molecular simulations and circular dichroism.
Zohaib, Hafiz Muhammad; Saqlain, Madiha; Khan, Maroof Ahmad; Masood, Sara; Gul, Ijaz; Irfan, Muhammad; Li, Hui; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13076–13086; doi:10.1039/d4dt01245c

data_7716655
_publ_section_title
;
 Exploring enantioselective recognition of dTMP-Co-bpe coordination
 polymer for natural amino acids using molecular simulations and circular
 dichroism.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13076
_journal_page_last               13086
_journal_paper_doi               10.1039/d4dt01245c
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H29 Co N4 O11 P, 8(H2 O), 0.75(O)'
_chemical_formula_sum            'C22 H45 Co N4 O19.75 P'
_chemical_formula_weight         771.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6235(16)
_cell_length_b                   14.122(2)
_cell_length_c                   17.971(3)
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.37
_cell_volume                     3457.5(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1004
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25118
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.736
_diffrn_reflns_theta_max         24.736
_diffrn_reflns_theta_min         2.366
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.6706.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 1587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0387P)^2^+1.9282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4447
_reflns_number_total             5897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01245c2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'UNK' was changed
to 'unk' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716655.cif.
;
_cod_original_cell_volume        3457.3(8)
_cod_database_code               7716655
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O19) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O19(0.75)
4.a Free rotating group:
 O11(H11A), O3(H3A,H3B), O13(H13A,H13B), O7(H7A,H7B), O15(H15A,H15B), O2(H2A,
 H2B), O17(H17C,H17D), O9(H9A,H9B)
4.b Rotating group:
 O12(H12A,H12B), O14(H14A,H14B), O20(H20A,H20B)
4.c Ternary CH refined with riding coordinates:
 C14(H14), C22(H22), C9(H9)
4.d Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
4.e Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C16(H16A), C18(H18), C20(H20), C11(H11), C13(H13), C7(H7),
 C15(H15), C19(H19), C5(H5)
4.f Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
4.g Idealised tetrahedral OH refined as rotating group:
 O16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'