Reactions of metal iodides as a simple route to heterometallics: synthesis, structural transformations, thermal and luminescent properties of novel hybrid iodoargentate derivatives templated by [YL8]3+ or [YL7]3+ cations (L = DMF or DMSO)
Mishra, Shashank; Jeanneau, Erwann; Daniele, Stéphane; Ledoux, Gilles; Dalton Transactions  (2008) 6296–6304; doi:10.1039/B809964B

data_7004663
_publ_section_title
;
 Reactions of metal iodides as a simple route to heterometallics:
 synthesis, structural transformations, thermal and luminescent
 properties of novel hybrid iodoargentate derivatives templated by
 [YL8]3+ or [YL7]3+ cations (L = DMF or DMSO)
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6296
_journal_page_last               6304
_journal_paper_doi               10.1039/B809964B
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H48 O8 S8 Y, Ag2 I5'
_chemical_formula_sum            'C16 H48 Ag2 I5 O8 S8 Y'
_chemical_formula_weight         1564.24
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-12-20
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7749(3)
_cell_length_b                   21.4146(5)
_cell_length_c                   20.1672(4)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.730
_cell_volume                     5085.3(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5967
_diffrn_reflns_theta_full        27.866
_diffrn_reflns_theta_max         27.866
_diffrn_reflns_theta_min         1.902
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.286
_exptl_absorpt_correction_T_max  0.5165
_exptl_absorpt_correction_T_min  0.2812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.23
_refine_diff_density_min         -2.39
_refine_ls_abs_structure_details 'Flack (1983), 5277 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.007(19)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0573
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.000440
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.11 0.551 0.483
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1129
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0954
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4847
_reflns_number_total             5956
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0821
_oxford_refine_ls_scale          0.0865(3)
_oxford_reflns_number_all        5938
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'scale in C 2/m'
_cod_data_source_file            B809964B.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2 2 21 '
_cod_original_formula_sum        'C16 H48 Ag2 I5 O8 S8 Y1'
_cod_database_code               7004663