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_4337285
_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
'C57 H51 Ag6 F6 N6 S6 3+, 3(B F4 -), 2(C3 H6 O)'
_chemical_formula_sum            'C63 H63 Ag6 B3 F18 N6 O2 S6'
_chemical_formula_weight         2150.20
_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                95.254(5)
_cell_angle_beta                 96.414(5)
_cell_angle_gamma                104.966(5)
_cell_formula_units_Z            2
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_cell_length_b                   14.6453(11)
_cell_length_c                   25.6313(16)
_cell_measurement_reflns_used    30814
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      1.45
_cell_volume                     3635.9(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0660
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30814
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.13
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_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         12186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                8682
_reflns_number_total             12186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001792_si_002.cif
_cod_data_source_block           '[Ag2L]3(BF4)3-mv199'
_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 
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_cod_database_code               4337285