Novel barium-organic incorporated iodometalates: do they have template properties for constructing rare heterotrimetallic hybrids?
Mishra, Shashank; Jeanneau, Erwann; Ledoux, Gilles; Daniele, Stéphane; Inorganic chemistry 53 (2014) 11721–11731; doi:10.1021/ic501963y

data_4341362
_publ_section_title
;
 Novel barium-organic incorporated iodometalates: do they have template
 properties for constructing rare heterotrimetallic hybrids?
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11721
_journal_page_last               11731
_journal_paper_doi               10.1021/ic501963y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H94 Ag8 Ba2 I12 O21'
_chemical_formula_sum            'C42 H94 Ag8 Ba2 I12 O21'
_chemical_formula_weight         3595.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.062(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0917(4)
_cell_length_b                   24.9736(7)
_cell_length_c                   26.3839(8)
_cell_measurement_reflns_used    34835
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.7295
_cell_measurement_theta_min      2.9304
_cell_volume                     8624.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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      110
_diffrn_detector_area_resol_mean 10.4678
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            117842
_diffrn_reflns_theta_full        26.867
_diffrn_reflns_theta_max         29.728
_diffrn_reflns_theta_min         2.930
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.020
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.698
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.068
_refine_diff_density_max         6.18
_refine_diff_density_min         -4.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0474
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         22089
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.0005857
_refine_ls_shift/su_mean         0.0000193
_refine_ls_structure_factor_coef Fsqd
_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: 
 0.249E+04 0.327E+04 0.188E+04 615. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2467
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2467
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                17721
_reflns_number_total             22132
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.96
_oxford_diffrn_Wilson_scale      6.11
_oxford_refine_ls_r_factor_ref   0.1190
_oxford_refine_ls_scale          0.5697(11)
_oxford_reflns_number_all        22089
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ic501963y_si_009.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4341352--4341362.cif.'
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4341362
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
SUMFIX ELEMENT SCALES 
RIDE O   (  21,X'S) H   ( 424,X'S) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) H   (  13,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  10,X'S) H   ( 103,X'S) H   ( 102,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 213,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 262,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 272,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 303,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 313,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  42,X'S) H   ( 423,X'S) H   ( 422,X'S) H   ( 421,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.010000 = C(1) TO O(1) 
U(IJ)'S  0.0, 0.010000 = O(1) TO C(2) 
U(IJ)'S  0.0, 0.010000 = C(2) TO C(3) 
U(IJ)'S  0.0, 0.010000 = C(3) TO O(2) 
U(IJ)'S  0.0, 0.010000 = O(2) TO C(4) 
U(IJ)'S  0.0, 0.010000 = C(4) TO C(5) 
U(IJ)'S  0.0, 0.010000 = C(5) TO O(3) 
U(IJ)'S  0.0, 0.010000 = O(3) TO C(6) 
U(IJ)'S  0.0, 0.010000 = C(6) TO C(7) 
U(IJ)'S  0.0, 0.010000 = C(7) TO O(4) 
U(IJ)'S  0.0, 0.010000 = O(4) TO C(8) 
U(IJ)'S  0.0, 0.010000 = C(8) TO C(9) 
U(IJ)'S  0.0, 0.010000 = C(9) TO O(5) 
U(IJ)'S  0.0, 0.010000 = O(5) TO C(10) 
U(IJ)'S  0.0, 0.010000 = C(11) TO O(6) 
U(IJ)'S  0.0, 0.010000 = O(6) TO C(12) 
U(IJ)'S  0.0, 0.010000 = C(12) TO C(13) 
U(IJ)'S  0.0, 0.010000 = C(13) TO O(7) 
U(IJ)'S  0.0, 0.010000 = O(7) TO C(14) 
U(IJ)'S  0.0, 0.010000 = C(14) TO C(15) 
U(IJ)'S  0.0, 0.010000 = C(15) TO O(8) 
U(IJ)'S  0.0, 0.010000 = O(8) TO C(16) 
U(IJ)'S  0.0, 0.010000 = C(16) TO C(17) 
U(IJ)'S  0.0, 0.010000 = C(17) TO O(9) 
U(IJ)'S  0.0, 0.010000 = O(9) TO C(18) 
U(IJ)'S  0.0, 0.010000 = C(18) TO C(19) 
U(IJ)'S  0.0, 0.010000 = C(19) TO O(10) 
U(IJ)'S  0.0, 0.010000 = O(10) TO C(20) 
U(IJ)'S  0.0, 0.010000 = C(21) TO O(11) 
U(IJ)'S  0.0, 0.010000 = O(11) TO C(22) 
U(IJ)'S  0.0, 0.010000 = C(22) TO C(23) 
U(IJ)'S  0.0, 0.010000 = C(23) TO O(12) 
U(IJ)'S  0.0, 0.010000 = O(12) TO C(24) 
U(IJ)'S  0.0, 0.010000 = C(24) TO C(32) 
U(IJ)'S  0.0, 0.010000 = C(25) TO O(13) 
U(IJ)'S  0.0, 0.010000 = O(13) TO C(26) 
U(IJ)'S  0.0, 0.010000 = C(26) TO C(27) 
U(IJ)'S  0.0, 0.010000 = C(27) TO O(14) 
U(IJ)'S  0.0, 0.010000 = O(14) TO C(28) 
U(IJ)'S  0.0, 0.010000 = C(28) TO C(29) 
U(IJ)'S  0.0, 0.010000 = C(29) TO O(15) 
U(IJ)'S  0.0, 0.010000 = O(15) TO C(30) 
U(IJ)'S  0.0, 0.010000 = C(31) TO O(16) 
U(IJ)'S  0.0, 0.010000 = O(16) TO C(32) 
U(IJ)'S  0.0, 0.010000 = C(32) TO C(33) 
U(IJ)'S  0.0, 0.010000 = C(33) TO O(17) 
U(IJ)'S  0.0, 0.010000 = O(17) TO C(34) 
U(IJ)'S  0.0, 0.010000 = C(34) TO C(35) 
U(IJ)'S  0.0, 0.010000 = C(35) TO O(18) 
U(IJ)'S  0.0, 0.010000 = O(18) TO C(36) 
U(IJ)'S  0.0, 0.010000 = C(36) TO C(37) 
U(IJ)'S  0.0, 0.010000 = C(37) TO O(19) 
U(IJ)'S  0.0, 0.010000 = O(19) TO C(38) 
U(IJ)'S  0.0, 0.010000 = C(38) TO C(39) 
U(IJ)'S  0.0, 0.010000 = C(39) TO O(20) 
U(IJ)'S  0.0, 0.010000 = O(20) TO C(40) 
U(IJ)'S  0.0, 0.010000 = O(2) TO BA(1) 
DISTANCE 1.500000 , 0.010000 = C(38) TO C(39) 
DISTANCE 1.450000 , 0.010000 = O(19) TO C(38) 
DISTANCE 1.500000 , 0.010000 = C(24) TO C(25) 
END                                                                             
;