Structural Diversity and Polytypism of Lead Phenylphosphonates: BING-6 and BING-9
Dat T. Tran; Yi-Sheng Kam; Peter Y. Zavalij; Scott R. J. Oliver; Inorganic Chemistry 42 (2003) 2165–2172; doi:10.1021/ic0261023

data_4313391
_publ_section_title
;
 Structural Diversity and Polytypism of Lead Phenylphosphonates: BING-6
 and BING-9
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2165
_journal_page_last               2172
_journal_paper_doi               10.1021/ic0261023
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Pb, (C6 H5 P O3), (C5 H5 N)0.5'
_chemical_formula_sum            'C14.5 H12.5 N0.5 O6 P2 Pb2'
_chemical_formula_weight         766.07
_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                80.4560(10)
_cell_angle_beta                 78.0230(10)
_cell_angle_gamma                73.2650(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0770(4)
_cell_length_b                   9.3113(6)
_cell_length_c                   14.6785(9)
_cell_measurement_reflns_used    6067
_cell_measurement_temperature    295
_cell_measurement_theta_max      62.592
_cell_measurement_theta_min      4.598
_cell_volume                     900.30(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997), ATOMS (Dowty,1999)'
_computing_publication_material  'SHELXL-97, ZCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SmartApex 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11280
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        -0.70
_exptl_absorpt_coefficient_mu    18.882
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_correction_T_min  0.2531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.586
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.721
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.721
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                3602
_reflns_number_total             5122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261023si20021226_074026_1.cif
_cod_data_source_block           BING-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        900.30(9)
_cod_original_formula_sum        'C14.50 H12.50 N0.50 O6 P2 Pb2'
_cod_database_code               4313391