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_4341353
_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         'C12 H38 Ba1 Cu4 I6 O7 S6'
_chemical_formula_sum            'C12 H38 Ba Cu4 I6 O7 S6'
_chemical_formula_weight         1639.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             13-07-22
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 96.339(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6295(5)
_cell_length_b                   13.8839(7)
_cell_length_c                   24.6020(10)
_cell_measurement_reflns_used    24290
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4452
_cell_measurement_theta_min      3.3680
_cell_volume                     3948.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.928
_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  0.059
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72453
_diffrn_reflns_theta_full        27.223
_diffrn_reflns_theta_max         29.509
_diffrn_reflns_theta_min         3.375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.139
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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    2.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.123
_refine_diff_density_max         6.25
_refine_diff_density_min         -4.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9720
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         10195
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1134
_refine_ls_shift/su_max          0.0004344
_refine_ls_shift/su_mean         0.0000152
_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: 
 0.479E+04 0.638E+04 0.437E+04 0.226E+04 840. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2025
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2025
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                9415
_reflns_number_total             10195
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.91
_oxford_diffrn_Wilson_scale      0.94
_oxford_refine_ls_r_factor_ref   0.1190
_oxford_refine_ls_scale          1.177(5)
_oxford_reflns_number_all        10195
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'smr_b03 in P 1 21/m 1'
_cod_data_source_file            ic501963y_si_003.cif
_cod_data_source_block           global
_cod_depositor_comments
'Adding full bibliography for 4341352--4341362.cif.'
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C12 H38 Ba1 Cu4 I6 O7 S6'
_cod_database_code               4341353
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  13,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) H   (  23,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) H   (  33,X'S) 
RIDE C   (   4,X'S) H   (  43,X'S) H   (  41,X'S) H   (  42,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  53,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  62,X'S) H   (  61,X'S) H   (  63,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  73,X'S) H   (  72,X'S) 
RIDE C   (   8,X'S) H   (  82,X'S) H   (  81,X'S) H   (  83,X'S) 
RIDE C   (   9,X'S) H   (  93,X'S) H   (  92,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 103,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  11,X'S) H   ( 113,X'S) H   ( 112,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 123,X'S) H   ( 122,X'S) H   ( 121,X'S) 
RIDE O   (   7,X'S) H   ( 124,X'S) H   ( 125,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 = S(1) TO O(1) 
U(IJ)'S  0.0, 0.010000 = C(1) TO S(1) 
U(IJ)'S  0.0, 0.010000 = C(2) TO S(1) 
U(IJ)'S  0.0, 0.010000 = S(2) TO O(2) 
U(IJ)'S  0.0, 0.010000 = C(3) TO S(2) 
U(IJ)'S  0.0, 0.010000 = C(4) TO S(2) 
U(IJ)'S  0.0, 0.010000 = S(3) TO O(3) 
U(IJ)'S  0.0, 0.010000 = C(5) TO S(3) 
U(IJ)'S  0.0, 0.010000 = C(6) TO S(3) 
U(IJ)'S  0.0, 0.010000 = S(4) TO O(4) 
U(IJ)'S  0.0, 0.010000 = C(7) TO S(4) 
U(IJ)'S  0.0, 0.010000 = C(8) TO S(4) 
U(IJ)'S  0.0, 0.010000 = S(5) TO O(5) 
U(IJ)'S  0.0, 0.010000 = C(9) TO S(5) 
U(IJ)'S  0.0, 0.010000 = C(10) TO S(5) 
U(IJ)'S  0.0, 0.010000 = S(6) TO O(6) 
U(IJ)'S  0.0, 0.010000 = C(11) TO S(6) 
U(IJ)'S  0.0, 0.010000 = C(12) TO S(6) 
U(IJ)'S  0.0, 0.010000 = S(7) TO O(7) 
U(IJ)'S  0.0, 0.010000 = C(13) TO S(7) 
U(IJ)'S  0.0, 0.010000 = C(14) TO S(7) 
END                                                                             
;