Mechanochemical synthesis of mononuclear gold(I) halide complexes of diphosphine ligands with tuneable luminescent properties
Deak, Andrea; Jobbágy, Csaba; Demeter, Attila; Čelko, Ladislav; Cihlář, Jaroslav; Szabó, Pál Tamás; Abranyi-Balogh, Peter; Crawford, Deborah E.; Virieux, David; Colacino, Evelina; Dalton Transactions  (2021) –; doi:10.1039/D1DT01751A

data_7708104
_publ_section_title
;
 Mechanochemical synthesis of mononuclear gold(I) halide complexes of
 diphosphine ligands with tuneable luminescent properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01751A
_journal_year                    2021
_chemical_formula_moiety         'C39 H32 Au I O P2, C H2 Cl2'
_chemical_formula_sum            'C40 H34 Au Cl2 I O P2'
_chemical_formula_weight         987.38
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1868(3)
_cell_length_b                   21.0096(6)
_cell_length_c                   18.6435(6)
_cell_measurement_reflns_used    117434
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.08
_cell_volume                     3581.74(19)
_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    'Mercury (Macrae, 2020), PLATON (Spek, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2014), PLATON (Spek, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2014 (Altomare <i>et al.</i>, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0701
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            148538
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.240
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.699
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.521
_refine_diff_density_max         1.817
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0195P)^2^+22.6474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7990
_reflns_number_total             8186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01751a3.cif
_cod_data_source_block           2G
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708104
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.171
_shelx_res_checksum              36863
_shelx_hkl_checksum              92666