Balancing ionic and H-bonding interactions for the formation of Au(i) hydrometallogels.
Blasco, Daniel; López-de-Luzuriaga, José M; Monge, Miguel; Olmos, M. Elena; Rodríguez-Castillo, María; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7519–7526; doi:10.1039/c9dt01154d

data_7049827
_publ_section_title
;
 Balancing ionic and H-bonding interactions for the formation of Au(i)
 hydrometallogels.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7519
_journal_page_last               7526
_journal_paper_doi               10.1039/c9dt01154d
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H14 Au F3 N5 O2 P'
_chemical_formula_sum            'C10 H14 Au F3 N5 O2 P'
_chemical_formula_weight         521.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-05-18T12:11:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-03-07 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.280(3)
_cell_angle_beta                 101.295(6)
_cell_angle_gamma                93.609(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1858(5)
_cell_length_b                   7.6550(7)
_cell_length_c                   15.5113(14)
_cell_measurement_reflns_used    2928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      2.752
_cell_measurement_wavelength     0.71073
_cell_volume                     809.11(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.061626
_diffrn_orient_matrix_UB_12      0.01331
_diffrn_orient_matrix_UB_13      -0.050969
_diffrn_orient_matrix_UB_21      0.128665
_diffrn_orient_matrix_UB_22      0.003385
_diffrn_orient_matrix_UB_23      0.039601
_diffrn_orient_matrix_UB_31      -0.006893
_diffrn_orient_matrix_UB_32      -0.134389
_diffrn_orient_matrix_UB_33      -0.020917
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9758
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         2.752
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.233
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.212
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+1.6260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0
_reflns_number_gt                3152
_reflns_number_total             3528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01154d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7049827.cif.'
_cod_database_code               7049827