Crowning of coinage metal pyrazolates: double-decker homo- and heteronuclear complexes with synergic emissive properties.
Veronelli, Mattia; Kindermann, Nicole; Dechert, Sebastian; Meyer, Steffen; Meyer, Franc; Inorganic chemistry 53 (2014) 2333–2341; doi:10.1021/ic5001792

data_4337284
_publ_section_title
;
 Crowning of coinage metal pyrazolates: double-decker homo- and
 heteronuclear complexes with synergic emissive properties.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2333
_journal_page_last               2341
_journal_paper_doi               10.1021/ic5001792
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C58 H51 Ag6 F9 N6 O3 S7 2+, 2(C F3 O3 S -), C H2 Cl2'
_chemical_formula_sum            'C61 H53 Ag6 Cl2 F15 N6 O9 S9'
_chemical_formula_weight         2305.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.851(2)
_cell_angle_beta                 101.668(3)
_cell_angle_gamma                107.282(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9374(5)
_cell_length_b                   16.5649(6)
_cell_length_c                   18.5377(6)
_cell_measurement_reflns_used    36488
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      1.28
_cell_volume                     3764.0(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36488
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.052
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         14140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+1.7201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                11614
_reflns_number_total             14140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001792_si_002.cif
_cod_data_source_block           '[Ag2L]3(OTf)3-mv176b'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C122 H106 Ag12 Cl4 F30 N12 O18 S18'
_cod_original_formula_weight         4611.51
_cod_original_formula_moiety
'C116 H102 Ag12 F18 N12 O6 S14 4+, 4(C F3 O3 S -), 2(C H2 Cl2)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3764.0(2)
_cod_database_code               4337284