K2Pb3(CO3)3F2 and KCdCO3F: Novel Fluoride Carbonates with Layered and 3D Framework Structures.
Lin, Yuan; Hu, Chun-Li; Mao, Jiang-Gao; Inorganic chemistry 54 (2015) 10407–10414; doi:10.1021/acs.inorgchem.5b01848

data_4346637
_publ_section_title
;
 K2Pb3(CO3)3F2 and KCdCO3F: Novel Fluoride Carbonates with Layered and 3D
 Framework Structures.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10407
_journal_page_last               10414
_journal_paper_doi               10.1021/acs.inorgchem.5b01848
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C3 F2 K2 O9 Pb3'
_chemical_formula_weight         917.80
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.2989(3)
_cell_length_b                   5.2989(3)
_cell_length_c                   23.2326(18)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6370
_cell_measurement_theta_min      2.6248
_cell_volume                     564.94(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w 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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4271
_diffrn_reflns_theta_full        26.69
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    45.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51307
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocklike
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.0777
_exptl_crystal_size_mid          0.0632
_exptl_crystal_size_min          0.0469
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.0072(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0351P)^2^+5.0621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                276
_reflns_number_total             279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01848_si_002.cif
_cod_data_source_block           K2Pb3(CO3)3F2
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               4346637