Lead Tetrakis(imidazolyl)borate Solids: Anion Exchange, Solvent Intercalation, and Self Assembly of an Organic Anion
Barton H. Hamilton; Kathryn A. Kelly; Todd A. Wagler; Matthew P. Espe; Christopher J. Ziegler; Inorganic Chemistry 43 (2004) 50–56; doi:10.1021/ic035117d

data_4310359
_publ_section_title
;
 Lead Tetrakis(imidazolyl)borate Solids: Anion Exchange, Solvent
 Intercalation, and Self Assembly of an Organic Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              50
_journal_page_last               56
_journal_paper_doi               10.1021/ic035117d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C19 H18 B N8 O2.5 Pb'
_chemical_formula_weight         616.41
_chemical_name_systematic
;
 lead tetrakis(imidazolyl)borate benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.382(2)
_cell_angle_beta                 81.598(2)
_cell_angle_gamma                78.860(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6848(10)
_cell_length_b                   8.7774(10)
_cell_length_c                   14.1567(16)
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.39
_cell_volume                     1036.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9174
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    8.175
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.564
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.187
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.6470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                4615
_reflns_number_total             4840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035117dsi20031029_032249_3.cif
_cod_data_source_block           PbBIm4Bz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C19 H18 B N8 O2.50 Pb'
_cod_database_code               4310359