How to identify a smoker: a salient crystallographic approach to detect thiocyanate content
Iman, Khushboo; Ahamad, M. Naqi; Monika,; Ansari, Azaj; Saleh, Hatem A. M.; Khan, M. Shahnawaz; Ahmad, Musheer; Haque, Rosenani A.; Shahid, M.; RSC Advances 11 (2021) 16881–16891; doi:10.1039/D1RA01749G

data_7242792
_publ_section_title
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 How to identify a smoker: a salient crystallographic approach to detect
 thiocyanate content
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              16881
_journal_page_last               16891
_journal_paper_doi               10.1039/D1RA01749G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(C38 H64 Co7 N12 O17.5 S6), 2(O)'
_chemical_formula_sum            'C76 H128 Co14 N24 O37 S12'
_chemical_formula_weight         3179.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                82.586(2)
_cell_angle_beta                 81.206(2)
_cell_angle_gamma                68.792(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3559(8)
_cell_length_b                   12.4348(8)
_cell_length_c                   20.8341(13)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.91
_cell_volume                     2939.7(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48182
_diffrn_reflns_theta_full        25.0471
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8903.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.7961
_exptl_crystal_description       block
_exptl_crystal_F_000             1625.0296
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.1830
_refine_diff_density_min         -3.2798
_refine_diff_density_rms         0.2008
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             8.1172
_refine_ls_goodness_of_fit_ref   1.0464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0464
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+33.0036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2202
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8981
_reflns_number_total             10401
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra01749g2.cif
_cod_data_source_block           complex2
_cod_database_code               7242792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C1a) = Uanis(S6) = Uanis(C32)
3. Others
 Fixed Sof: O2(0.5) H2(0.5) O6a(0.5) O6b(0.5) H6b(0.5) C12(0.5) C13(0.5)
 O19(0.5) O20(0.5)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2a), N5(H5), N6(H6), N9(H9), N10(H10)
4.b Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b), C1(H1a,H1b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6c), C7(H7a,H7b),
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C14(H14a,H14b), C16(H16a,H16b),
 C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C22(H22a,H22b),
  C23(H23a,H23b), C24(H24a,H24b), C27(H27a,H27b), C29(H29a,H29b), C30(H30a,
 H30b), C31(H31a,H31b), C32(H32a,H32b), C33(H33a,H33b), C35(H35a,H35b),
 C36(H36a,H36b), C37(H37a,H37b)
4.c Tetrahedral OH refined with riding coordinates:
 O14(H14)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O6b(H6b), O7(H7), O16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'