A H-shaped heterometallic Sn4Au4 system with guest-tuneable multicolour and selective luminescence sensing properties
Jobbágy, Csaba; Baranyai, Péter; Gömöry, Ágnes; Deák, Andrea; CrystEngComm 20 (2018) 5935–; doi:10.1039/C8CE00652K

data_7230885
_publ_section_title
;
 A H-shaped heterometallic Sn4Au4 system with guest-tuneable multicolour
 and selective luminescence sensing properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5935
_journal_paper_doi               10.1039/C8CE00652K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C84 H80 O10 P4 Sn4, 1.226(C H2 Cl2)'
_chemical_formula_sum            'C85.23 H82.45 Cl2.45 O10 P4 Sn4'
_chemical_formula_weight         1952.21
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-30 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                112.5160(10)
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_cell_angle_gamma                98.038(3)
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_cell_measurement_reflns_used    15573
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_cell_measurement_theta_min      2.3077
_cell_volume                     2102.17(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2014), PLATON (Spek, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      109(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'R Axis Rapid CrystalClear (Rigaku/MSC, 2005)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65098
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       platelet
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     492
_refine_ls_number_reflns         7412
_refine_ls_number_restraints     3
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_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+7.5171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7157
_reflns_number_total             7412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00652k2.cif
_cod_data_source_block           ML
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230885--7230886.cif.
;
_cod_original_cell_volume        2102.17(8)
_cod_database_code               7230885
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.539
_shelx_estimated_absorpt_t_max   0.682
_shelx_res_checksum              89500