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_4346636
_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            'C Cd F K O3'
_chemical_formula_weight         230.51
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 m 2'
_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            1
_cell_length_a                   5.1324(6)
_cell_length_b                   5.1324(6)
_cell_length_c                   4.4324(5)
_cell_measurement_reflns_used    464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3969
_cell_measurement_theta_min      4.5761
_cell_volume                     101.11(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            978
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    6.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             106
_exptl_crystal_size_max          0.0895
_exptl_crystal_size_mid          0.0403
_exptl_crystal_size_min          0.0262
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.215
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0208P)^2^+0.7899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                155
_reflns_number_total             155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01848_si_002.cif
_cod_data_source_block           KCdCO3F
_cod_original_sg_symbol_H-M      P-6m2
_cod_database_code               4346636