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_7242791
_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
'C60 H104 Co14 N24 Na2 O42 S12, 4(H2 O), 2(O)'
_chemical_formula_sum            'C60 H112 Co14 N24 Na2 O48 S12'
_chemical_formula_weight         3193.53
_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     direct
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                94.8730(10)
_cell_angle_beta                 102.5290(10)
_cell_angle_gamma                92.8500(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6166(4)
_cell_length_b                   13.9034(5)
_cell_length_c                   19.5343(6)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.91
_cell_volume                     2797.67(17)
_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    'SIR97 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_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  0.0662
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45252
_diffrn_reflns_theta_full        25.0498
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7152.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.8954
_exptl_crystal_description       block
_exptl_crystal_F_000             1623.1675
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.4115
_refine_diff_density_min         -1.2350
_refine_diff_density_rms         0.1829
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             8.0132
_refine_ls_goodness_of_fit_ref   1.0481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0481
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0685
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+19.2376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7748
_reflns_number_total             9901
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra01749g2.cif
_cod_data_source_block           k3_0m_a
_cod_database_code               7242791
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O18(0.5) H18(0.5) O18A(0.5) H18A(0.5) O21(0.5) H21(0.5) O21A(0.5)
 H21A(0.5)
3.a Free rotating group:
 O22(H22a,H22b,O23,O24,H24c,H24d)
3.b Rotating group:
 O4(H4a,H4b), O5(H5a,H5b), O6(H6a,H6b)
3.c Ternary CH refined with riding coordinates:
 C19(H19)
3.d Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N4(H4c,H4d), N5(H5c,H5d), N6(H6c,H6d), C1(H1a,H1b), C3(H3a,H3b),
 C4(H4e,H4f), C5(H5e,H5f), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,
 H11b), C12(H12a,H12b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b),
 C17(H17a,H17b), C20(H20a,H20b), C21(H21b,H21c), C24(H24a,H24b)
3.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12), O14(H14), O18(H18), O18A(H18A), O21(H21), O21A(H21A)
;
_olex2_submission_special_instructions 'No special instructions were received'