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_7230886
_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 Au4 Cl4 O10 P4 Sn4, 3.876(C H2 Cl2)'
_chemical_formula_sum            'C87.87 H87.74 Au4 Cl11.73 O10 P4 Sn4'
_chemical_formula_weight         3106.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 93.948(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8918(10)
_cell_length_b                   14.2582(13)
_cell_length_c                   39.597(3)
_cell_measurement_reflns_used    30662
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      3.015
_cell_volume                     5571.5(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      103(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'R Axis Rapid CrystalClear (Rigaku/MSC, 2005)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            61589
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        21.962
_diffrn_reflns_theta_max         21.962
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.513
_exptl_absorpt_correction_T_max  0.232
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2941
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.225
_refine_diff_density_max         2.033
_refine_diff_density_min         -2.160
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+152.8884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5048
_reflns_number_total             6745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00652k2.cif
_cod_data_source_block           MLAuCl
_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_database_code               7230886
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.157
_shelx_estimated_absorpt_t_max   0.322
_shelx_res_checksum              81370