New Fluoride Carbonates: Centrosymmetric KPb2(CO3)2F and Noncentrosymmetric K2.70Pb5.15(CO3)5F3
T. Thao Tran; P. Shiv Halasyamani; Inorganic Chemistry 52 (2013) 2466–2473; doi:10.1021/ic302357h

data_4333990
_publ_contact_author_address
;
Department of Chemistry
University of Houston
Houston, Texas
77204-5003
USA
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1-713-743-0796
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1-832-775-8696
_publ_section_title
;
 New Fluoride Carbonates: Centrosymmetric KPb2(CO3)2F and
 Noncentrosymmetric K2.70Pb5.15(CO3)5F3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2466
_journal_page_last               2473
_journal_paper_doi               10.1021/ic302357h
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'C2 F K O6 Pb2'
_chemical_formula_weight         592.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.3000(2)
_cell_length_b                   5.3000(2)
_cell_length_c                   13.9302(8)
_cell_measurement_reflns_used    1811
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.92
_cell_volume                     338.88(3)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v5.10 (G.M. Sheldrick, 1997)'
_computing_structure_solution    'SHELXS v5.10 (G.M. Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0060
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2074
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    50.237
_exptl_absorpt_correction_T_max  0.6817
_exptl_absorpt_correction_T_min  0.0561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.12A'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.807
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                208
_reflns_number_total             208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302357h_si_003_1.cif
_cod_data_source_block           KPb2(CO3)2F
_cod_database_code               4333990