Tuning stoichiometry and supramolecular assembly in perfluorinated indazolato coinage metal complexes.
Kleinwächter, Michael; Vendier, Laure; Dinoi, Chiara; Etienne, Michel; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10102–10105; doi:10.1039/c3dt50793a

data_7021507
_publ_section_title
;
 Tuning stoichiometry and supramolecular assembly in perfluorinated
 indazolato coinage metal complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10102
_journal_page_last               10105
_journal_paper_doi               10.1039/c3dt50793a
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 Ag3 F27 N6, 2(C7 H8)'
_chemical_formula_sum            'C41 H16 Ag3 F27 N6'
_chemical_formula_weight         1429.21
_chemical_name_systematic
;
 ?
;
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_cell_formula_units_Z            2
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_cell_measurement_wavelength     0.71073
_cell_volume                     2207.60(17)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0422453
_diffrn_orient_matrix_UB_12      0.0036396
_diffrn_orient_matrix_UB_13      -0.0234699
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_diffrn_orient_matrix_UB_22      -0.0611753
_diffrn_orient_matrix_UB_23      0.0170236
_diffrn_orient_matrix_UB_31      -0.0480586
_diffrn_orient_matrix_UB_32      0.0188408
_diffrn_orient_matrix_UB_33      0.034757
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_number            26584
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.15
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.126
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+32.3602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                6552
_reflns_number_total             8997
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50793a.txt
_cod_data_source_block           chiara150911
_cod_original_cell_volume        2207.60(15)
_cod_database_code               7021507