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_7032166
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C27 H42 Ag3 I3 N6'
_chemical_formula_sum            'C27 H42 Ag3 I3 N6'
_chemical_formula_weight         1154.99
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.5188(10)
_cell_length_b                   23.8743(13)
_cell_length_c                   14.0966(7)
_cell_measurement_reflns_used    733
_cell_measurement_temperature    190
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     3876.6(4)
_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    SIR97
_diffrn_ambient_temperature      190
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30308
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.587
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3956 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.25(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.628
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4145
_refine_ls_R_factor_gt           0.0306
_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         0.0755
_reflns_number_gt                4145
_reflns_number_total             8546
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            c4dt01978d2.cif
_cod_data_source_block           '_[Ag(L1I)]'
_cod_depositor_comments
'Adding full bibliography for 7032165--7032168.cif.'
_cod_original_cell_volume        3876.6(5)
_cod_database_code               7032166