Using alcohols as alkylation reagents for 4-cyanopyridinium and N,N′-dialkyl-4,4′-bipyridinium and their one-dimensional iodoplumbates
Chen, Yang; Yang, Zhou; Guo, Cheng-Xin; Ni, Chun-Yan; Li, Hong-Xi; Ren, Zhi-Gang; Lang, Jian-Ping; CrystEngComm 13 (2011) 243–; doi:10.1039/c0ce00309c

data_7205259
_publ_section_title
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 Using alcohols as alkylation reagents for 4-cyanopyridinium and
 N,N&#x2032;-dialkyl-4,4&#x2032;-bipyridinium and their one-dimensional
 iodoplumbates
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              243
_journal_paper_doi               10.1039/c0ce00309c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'I9 Pb3, C16 H22 N2, C8 H11 N'
_chemical_formula_sum            'C24 H33 I9 N3 Pb3'
_chemical_formula_weight         2127.23
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.328(3)
_cell_length_b                   14.341(3)
_cell_length_c                   24.982(5)
_cell_measurement_reflns_used    13791
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.2619
_cell_volume                     4416.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20775
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.717
_exptl_absorpt_correction_T_max  0.2460
_exptl_absorpt_correction_T_min  0.2460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3684
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.256
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         10019
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                7579
_reflns_number_total             10019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00309C.TXT
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205259