N,N′-Substituted thioureas and their metal complexes: syntheses, structures and electronic properties
Al-Riyahee, Ali A. A.; Horton, Peter N.; Coles, Simon J.; Berry, Colin; Horrocks, Paul D.; Pope, Simon J. A.; Amoroso, Angelo J.; Dalton Transactions  (2022) –; doi:10.1039/D1DT04091J

data_7709467
_publ_section_title
;
 &#x000D; N,N&#x2032;-Substituted thioureas and their metal complexes:
 syntheses, structures and electronic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04091J
_journal_year                    2022
_chemical_formula_moiety         'C22 H28 Cl2 Cu N8 O2 S2'
_chemical_formula_sum            'C22 H28 Cl2 Cu N8 O2 S2'
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_space_group_name_Hall           '-P 2ybc'
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;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
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'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
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'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
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_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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;
scan:
	Number of images: 108
	           Slice: -31.0000 - 77.0000
	     Image width: 1.0000
	        Exp time: 70.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 30.0000
	             XTD: 39.8371
	          2theta: -12.9482
scan:
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	           Slice: -70.0000 - 23.0000
	     Image width: 1.0000
	        Exp time: 70.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -90.0000
	             XTD: 39.8371
	          2theta: -12.9482
scan:
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	           Slice: -61.0000 - 23.0000
	     Image width: 1.0000
	        Exp time: 70.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 90.0000
	             XTD: 39.8371
	          2theta: -12.9482
scan:
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	           Slice: -78.0000 - -12.0000
	     Image width: 1.0000
	        Exp time: 70.0000
	   Rotation axis: Omega
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	           Kappa: 0.0000
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	             XTD: 39.8371
	          2theta: -12.9482
scan:
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	           Slice: -71.0000 - -46.0000
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	   Rotation axis: Omega
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	             XTD: 39.8371
	          2theta: -12.9482
scan:
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	           Slice: -103.0000 - 23.0000
	     Image width: 1.0000
	        Exp time: 70.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 150.0000
	             XTD: 39.8371
	          2theta: -12.9482
scan:
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	           Slice: -76.0000 - 50.0000
	     Image width: 1.0000
	        Exp time: 70.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 150.0000
	             XTD: 39.8371
	          2theta: -12.9482
scan:
	Number of images: 26
	           Slice: -70.0000 - -44.0000
	     Image width: 1.0000
	        Exp time: 70.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -30.0000
	             XTD: 39.8371
	          2theta: -12.9482
;
_diffrn_measurement_device       'four-circle \k goniometer'
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'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
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_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
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_diffrn_reflns_av_unetI/netI     0.0441
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;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_exptl_crystal_colour            'Dark Orange'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.3914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04091j2.cif
_cod_data_source_block           19_2014ncs0802
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709467
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              67943
_shelx_hkl_checksum              55533
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'