A comparative study of structural patterns and luminescent properties of silver-DAFO complexes with carborane- versus "classical"-diphosphanes.
Crespo, Olga; Gimeno, M Concepción; Laguna, Antonio; Marriott, Rosie; Sáez-Rocher, José M; Villacampa, M. Dolores; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12214–12220; doi:10.1039/c4dt00797b

data_7031104
_publ_section_title
;
 A comparative study of structural patterns and luminescent properties of
 silver-DAFO complexes with carborane- versus
 &quot;classical&quot;-diphosphanes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12214
_journal_page_last               12220
_journal_paper_doi               10.1039/c4dt00797b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C39 H32 Ag Cl2 F3 N2 O4 P2 S'
_chemical_formula_weight         922.44
_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                117.169(2)
_cell_angle_beta                 102.567(2)
_cell_angle_gamma                101.203(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5125(3)
_cell_length_b                   13.1269(3)
_cell_length_c                   13.9163(3)
_cell_measurement_reflns_used    17763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      1.0000
_cell_measurement_theta_min      0.9500
_cell_volume                     1867.91(9)
_computing_cell_refinement       'Crysalis CCD'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       w/-scans
_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  0.0317
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular prism'
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.260
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0774P)^2^+11.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                5955
_reflns_number_total             6548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00797b1.cif
_cod_data_source_block           ol112
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for 7031104--7031106.cif.
;
_cod_original_cell_volume        1867.91(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031104