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_7242793
_publ_section_title
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 How to identify a smoker: a salient crystallographic approach to detect
 thiocyanate content
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_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         'C29 H48 Co7 N10 O20 S5'
_chemical_formula_sum            'C29 H48 Co7 N10 O20 S5'
_chemical_formula_weight         1429.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2017-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-05-24 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.003(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4453(5)
_cell_length_b                   22.5325(9)
_cell_length_c                   22.4558(10)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    296(2)
_cell_volume                     5284.4(4)
_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)'
_diffrn_ambient_temperature      296(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  0.0643
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83714
_diffrn_reflns_theta_full        25.0462
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8891.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.7968
_exptl_crystal_description       block
_exptl_crystal_F_000             2897.5390
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.9549
_refine_diff_density_min         -1.8136
_refine_diff_density_rms         0.1626
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             9.5334
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9350
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0818
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          1.0066
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+32.8300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -10
_reflns_number_gt                7633
_reflns_number_total             9350
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra01749g2.cif
_cod_data_source_block           k1_0m
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7242793
_olex2_refinement_description
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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,H) groups
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.01
 C7-H11
 1.964845 with sigma of 0.02
 Co4-H11
 2.737505 with sigma of 0.02
3. Others
 Fixed Sof: H26(0)
 Fixed U11: S5(0.05152)
 Fixed U12: S5(0.0034)
 Fixed U13: S5(0.027757)
 Fixed U22: S5(0.0543)
 Fixed U23: S5(-0.00112)
 Fixed U33: S5(0.04497)
 Fixed X: S5(-0.33101)
 Fixed Y: S5(0.32143)
 Fixed Z: S5(0.47259)
4.a Rotating group:
 O7(H7a,H7b)
4.b Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N8(H8a,H8b), C1(H1a,H1b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b),
 C6(H6a,H6b), C8(H8c,H8d), C9(H9a,H9b), C12(H12a,H12b), C13(H13a,H13b),
 C14(H14a,H14b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C20(H20a,H20b),
  C21(H21a,H21b), C22(H22a,H22b), C24(H24a,H24b)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10a)
4.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6), O10(H10), O13(H13), O19(H19), O21(H21)
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_olex2_submission_special_instructions 'No special instructions were received'