Structure and photoluminescence of silver(i) trinuclear halopyrazolato complexes.
Morishima, Yui; Young, David James; Fujisawa, Kiyoshi; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15915–15928; doi:10.1039/c4dt01978d

data_7032167
_publ_section_title
;
 Structure and photoluminescence of silver(i) trinuclear halopyrazolato
 complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15915
_journal_page_last               15928
_journal_paper_doi               10.1039/c4dt01978d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C60 H98 Ag6 I6 N12'
_chemical_formula_sum            'C60 H98 Ag6 I6 N12'
_chemical_formula_weight         2396.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.874(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.8230(19)
_cell_length_b                   12.7462(11)
_cell_length_c                   20.735(3)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    190
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     3917.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2284.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.510
_refine_diff_density_min         -1.730
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6953
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                6953
_reflns_number_total             8762
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            c4dt01978d2.cif
_cod_data_source_block           '_[Ag(L1I)]2'
_cod_depositor_comments
'Adding full bibliography for 7032165--7032168.cif.'
_cod_original_cell_volume        3917.1(8)
_cod_database_code               7032167