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_4337283
_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         'C59 H51 Ag3 Cu3 F12 N6 O6 S8 +, C F3 O3 S -'
_chemical_formula_sum            'C60 H51 Ag3 Cu3 F15 N6 O9 S9'
_chemical_formula_weight         2087.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.767(4)
_cell_angle_beta                 102.466(4)
_cell_angle_gamma                102.723(4)
_cell_formula_units_Z            2
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_cell_length_b                   17.1629(10)
_cell_length_c                   17.1699(9)
_cell_measurement_reflns_used    26637
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      1.39
_cell_volume                     3564.3(4)
_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 0.988
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Stoe IPDS II'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.8267
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         13251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+5.5179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                10627
_reflns_number_total             13251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001792_si_002.cif
_cod_data_source_block           '[CuAgL]3(OTf)3-mv16'
_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 
;
_cod_original_cell_volume        3564.3(3)
_cod_database_code               4337283