Crystal structures and optical properties of iodoplumbates hybrids templated by in situ synthesized 1,4-diazabicyclo[2.2.2]octane derivatives
Wang, Guan-E; Jiang, Xiao-Ming; Zhang, Ming-Jian; Chen, Hui-Fen; Liu, Bin-Wen; Wang, Ming-Sheng; Guo, Guo-Cong; CrystEngComm 15 (2013) 10399–; doi:10.1039/c3ce41720d

data_7211471
_publ_section_title
;
 Crystal structures and optical properties of iodoplumbates hybrids
 templated by in situ synthesized 1,4-diazabicyclo[2.2.2]octane
 derivatives
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10399
_journal_paper_doi               10.1039/c3ce41720d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H26 N2, I6 Pb2, 0.5(H2 O)'
_chemical_formula_sum            'C40 H54 I12 N4 O Pb4'
_chemical_formula_weight         2958.43
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.343(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1225(11)
_cell_length_b                   22.378(3)
_cell_length_c                   15.398(2)
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      2.2423
_cell_volume                     3129.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku MM007-Saturn 724+'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23249
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    16.676
_exptl_absorpt_correction_T_max  0.2864
_exptl_absorpt_correction_T_min  0.1352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                4863
_reflns_number_total             5775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41720d.txt
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3129.9(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7211471