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_4341467
_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         'C18 H44 Ba O10, Cu4 I6'
_chemical_formula_sum            'C18 H44 Ba Cu4 I6 O10'
_chemical_formula_weight         1573.46
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.8950(7)
_cell_length_b                   14.8950(7)
_cell_length_c                   30.693(2)
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.7630
_cell_measurement_theta_min      3.3890
_cell_volume                     5897.3(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.939
_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  0.079
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            14636
_diffrn_reflns_theta_full        27.374
_diffrn_reflns_theta_max         29.545
_diffrn_reflns_theta_min         3.383
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.866
_exptl_absorpt_correction_T_max  0.387
_exptl_absorpt_correction_T_min  0.113
_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    2.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4332.000
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.463
_exptl_crystal_size_min          0.194
_refine_diff_density_max         3.38
_refine_diff_density_min         -2.03
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0007080
_refine_ls_shift/su_mean         0.0000446
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ +*****P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0833
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0833
_reflns_limit_h_max              0
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                1449
_reflns_number_total             1732
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.06
_oxford_diffrn_Wilson_scale      1.85
_oxford_refine_ls_r_factor_ref   0.0514
_oxford_refine_ls_scale          0.932(3)
_oxford_reflns_number_all        1732
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'smrb35 in R -3 c'
_cod_data_source_file            ic501963y_si_008.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'R -3 c '
_cod_database_code               4341467
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE O   (   5,X'S) H   (  53,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   5,X'S) H   (  52,X'S) H   (  51,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  42,X'S) H   (  41,X'S) H   (  43,X'S) 
RIDE C   (   1,X'S) H   (  12,X'S) H   (  11,X'S) H   (  13,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, 0.001000 = C(1) TO O(5) 
U(IJ)'S  0.0, 0.001000 = O(5) TO C(2) 
U(IJ)'S  0.0, 0.001000 = C(2) TO C(3) 
U(IJ)'S  0.0, 0.001000 = C(3) TO O(2) 
U(IJ)'S  0.0, 0.001000 = C(4) TO O(3) 
U(IJ)'S  0.0, 0.001000 = O(3) TO C(5) 
U(IJ)'S  0.0, 0.001000 = C(5) TO C(6) 
U(IJ)'S  0.0, 0.001000 = C(6) TO O(4) 
DISTANCE 1.450000 , 0.010000 = O(2) TO C(3) 
DISTANCE 1.450000 , 0.010000 = O(4) TO C(6) 
END                                                                             
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