#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:32:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4346636
loop_
_publ_author_name
'Lin, Yuan'
'Hu, Chun-Li'
'Mao, Jiang-Gao'
_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       'ω 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/[σ²(Fo²)+(0.0208P)²+0.7899P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K1 K 1.0000 0.0000 0.0000 0.0218(9) Uani 1 12 d S
Cd1 Cd 0.6667 0.3333 0.5000 0.0172(3) Uani 1 12 d S
C1 C 0.3333 0.6667 0.5000 0.015(4) Uani 1 12 d S
F1 F 0.6667 0.3333 0.0000 0.034(3) Uani 1 12 d S
O1 O 0.1924(15) 0.385(3) 0.5000 0.073(6) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 K1 O1 144.42(18) 2_654 1_655
O1 K1 O1 144.42(18) 2_654 3_655
O1 K1 O1 63.9(3) 1_655 3_655
O1 K1 O1 63.9(3) 2_654 3_654
O1 K1 O1 144.42(18) 1_655 3_654
O1 K1 O1 104.7(4) 3_655 3_654
O1 K1 O1 104.7(4) 2_654 2_655
O1 K1 O1 63.9(3) 1_655 2_655
O1 K1 O1 63.9(3) 3_655 2_655
O1 K1 O1 144.42(18) 3_654 2_655
O1 K1 O1 63.9(3) 2_654 1_654
O1 K1 O1 104.7(4) 1_655 1_654
O1 K1 O1 144.42(18) 3_655 1_654
O1 K1 O1 63.9(3) 3_654 1_654
O1 K1 O1 144.42(18) 2_655 1_654
O1 K1 F1 72.21(9) 2_654 .
O1 K1 F1 72.21(9) 1_655 .
O1 K1 F1 127.7(2) 3_655 .
O1 K1 F1 127.7(2) 3_654 .
O1 K1 F1 72.21(9) 2_655 .
O1 K1 F1 72.21(9) 1_654 .
O1 K1 F1 72.21(9) 2_654 1_545
O1 K1 F1 127.7(2) 1_655 1_545
O1 K1 F1 72.21(9) 3_655 1_545
O1 K1 F1 72.21(9) 3_654 1_545
O1 K1 F1 72.21(9) 2_655 1_545
O1 K1 F1 127.7(2) 1_654 1_545
F1 K1 F1 120.0 . 1_545
O1 K1 F1 127.7(2) 2_654 1_655
O1 K1 F1 72.21(9) 1_655 1_655
O1 K1 F1 72.21(9) 3_655 1_655
O1 K1 F1 72.21(9) 3_654 1_655
O1 K1 F1 127.7(2) 2_655 1_655
O1 K1 F1 72.21(9) 1_654 1_655
F1 K1 F1 120.0 . 1_655
F1 K1 F1 120.0 1_545 1_655
O1 K1 Cd1 44.047(15) 2_654 1_554
O1 K1 Cd1 103.26(15) 1_655 1_554
O1 K1 Cd1 164.5(2) 3_655 1_554
O1 K1 Cd1 90.9(2) 3_654 1_554
O1 K1 Cd1 103.26(15) 2_655 1_554
O1 K1 Cd1 44.047(15) 1_654 1_554
F1 K1 Cd1 36.793(4) . 1_554
F1 K1 Cd1 113.603(1) 1_545 1_554
F1 K1 Cd1 113.603(1) 1_655 1_554
O1 K1 Cd1 44.047(15) 2_654 1_544
O1 K1 Cd1 164.5(2) 1_655 1_544
O1 K1 Cd1 103.26(15) 3_655 1_544
O1 K1 Cd1 44.047(15) 3_654 1_544
O1 K1 Cd1 103.26(15) 2_655 1_544
O1 K1 Cd1 90.9(2) 1_654 1_544
F1 K1 Cd1 113.603(1) . 1_544
F1 K1 Cd1 36.793(4) 1_545 1_544
F1 K1 Cd1 113.603(1) 1_655 1_544
Cd1 K1 Cd1 87.818(6) 1_554 1_544
O1 K1 Cd1 103.26(15) 2_654 .
O1 K1 Cd1 44.047(15) 1_655 .
O1 K1 Cd1 90.9(2) 3_655 .
O1 K1 Cd1 164.5(2) 3_654 .
O1 K1 Cd1 44.047(15) 2_655 .
O1 K1 Cd1 103.26(15) 1_654 .
F1 K1 Cd1 36.793(4) . .
F1 K1 Cd1 113.603(1) 1_545 .
F1 K1 Cd1 113.603(1) 1_655 .
Cd1 K1 Cd1 73.586(9) 1_554 .
Cd1 K1 Cd1 132.793(3) 1_544 .
F1 Cd1 F1 180.0 1_556 .
F1 Cd1 O1 90.000(1) 1_556 2_655
F1 Cd1 O1 90.0 . 2_655
F1 Cd1 O1 90.0 1_556 3
F1 Cd1 O1 90.0 . 3
O1 Cd1 O1 49.8(6) 2_655 3
F1 Cd1 O1 90.000(2) 1_556 1_655
F1 Cd1 O1 90.000(2) . 1_655
O1 Cd1 O1 70.2(6) 2_655 1_655
O1 Cd1 O1 120.0 3 1_655
F1 Cd1 O1 90.0 1_556 3_665
F1 Cd1 O1 90.0 . 3_665
O1 Cd1 O1 120.000(1) 2_655 3_665
O1 Cd1 O1 169.8(6) 3 3_665
O1 Cd1 O1 49.8(6) 1_655 3_665
F1 Cd1 O1 90.000(1) 1_556 2_665
F1 Cd1 O1 90.000(1) . 2_665
O1 Cd1 O1 169.8(6) 2_655 2_665
O1 Cd1 O1 120.000(2) 3 2_665
O1 Cd1 O1 120.000(3) 1_655 2_665
O1 Cd1 O1 70.2(6) 3_665 2_665
F1 Cd1 O1 90.000(1) 1_556 .
F1 Cd1 O1 90.000(1) . .
O1 Cd1 O1 120.000(3) 2_655 .
O1 Cd1 O1 70.2(6) 3 .
O1 Cd1 O1 169.8(6) 1_655 .
O1 Cd1 O1 120.000(1) 3_665 .
O1 Cd1 O1 49.8(6) 2_665 .
F1 Cd1 K1 126.793(4) 1_556 1_455
F1 Cd1 K1 53.207(5) . 1_455
O1 Cd1 K1 85.9(2) 2_655 1_455
O1 Cd1 K1 49.07(18) 3 1_455
O1 Cd1 K1 136.58(14) 1_655 1_455
O1 Cd1 K1 136.58(14) 3_665 1_455
O1 Cd1 K1 85.9(2) 2_665 1_455
O1 Cd1 K1 49.07(18) . 1_455
F1 Cd1 K1 126.793(4) 1_556 .
F1 Cd1 K1 53.207(4) . .
O1 Cd1 K1 49.07(18) 2_655 .
O1 Cd1 K1 85.9(2) 3 .
O1 Cd1 K1 49.07(18) 1_655 .
O1 Cd1 K1 85.9(2) 3_665 .
O1 Cd1 K1 136.58(14) 2_665 .
O1 Cd1 K1 136.58(14) . .
K1 Cd1 K1 87.818(6) 1_455 .
F1 Cd1 K1 53.207(4) 1_556 1_566
F1 Cd1 K1 126.793(5) . 1_566
O1 Cd1 K1 136.58(14) 2_655 1_566
O1 Cd1 K1 136.58(14) 3 1_566
O1 Cd1 K1 85.9(2) 1_655 1_566
O1 Cd1 K1 49.07(18) 3_665 1_566
O1 Cd1 K1 49.07(18) 2_665 1_566
O1 Cd1 K1 85.9(2) . 1_566
K1 Cd1 K1 132.793(3) 1_455 1_566
K1 Cd1 K1 132.793(3) . 1_566
F1 Cd1 K1 53.207(5) 1_556 1_556
F1 Cd1 K1 126.793(4) . 1_556
O1 Cd1 K1 49.07(18) 2_655 1_556
O1 Cd1 K1 85.9(2) 3 1_556
O1 Cd1 K1 49.07(18) 1_655 1_556
O1 Cd1 K1 85.9(2) 3_665 1_556
O1 Cd1 K1 136.58(14) 2_665 1_556
O1 Cd1 K1 136.58(14) . 1_556
K1 Cd1 K1 132.793(3) 1_455 1_556
K1 Cd1 K1 73.586(9) . 1_556
K1 Cd1 K1 87.818(6) 1_566 1_556
O1 C1 O1 120.000(3) 3_565 .
O1 C1 O1 120.000(3) 3_565 2_665
O1 C1 O1 120.000(1) . 2_665
Cd1 F1 Cd1 180.0 1_554 .
Cd1 F1 K1 90.0 1_554 .
Cd1 F1 K1 90.0 . .
Cd1 F1 K1 90.0 1_554 1_455
Cd1 F1 K1 90.0 . 1_455
K1 F1 K1 120.0 . 1_455
Cd1 F1 K1 90.0 1_554 1_565
Cd1 F1 K1 90.0 . 1_565
K1 F1 K1 120.0 . 1_565
K1 F1 K1 120.0 1_455 1_565
C1 O1 Cd1 95.1(3) . 1_455
C1 O1 Cd1 95.1(3) . .
Cd1 O1 Cd1 169.8(6) 1_455 .
C1 O1 K1 127.7(2) . 1_455
Cd1 O1 K1 86.89(19) 1_455 1_455
Cd1 O1 K1 86.89(19) . 1_455
C1 O1 K1 127.7(2) . 1_456
Cd1 O1 K1 86.89(19) 1_455 1_456
Cd1 O1 K1 86.89(19) . 1_456
K1 O1 K1 104.7(4) 1_455 1_456
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.800(8) 2_654
K1 O1 2.800(8) 1_655
K1 O1 2.800(8) 3_655
K1 O1 2.800(8) 3_654
K1 O1 2.800(8) 2_655
K1 O1 2.800(8) 1_654
K1 F1 2.9632(3) .
K1 F1 2.9632(3) 1_545
K1 F1 2.9632(3) 1_655
K1 Cd1 3.7003(3) 1_554
K1 Cd1 3.7003(3) 1_544
K1 Cd1 3.7003(3) .
Cd1 F1 2.2162(3) 1_556
Cd1 F1 2.2162(3) .
Cd1 O1 2.5764(12) 2_655
Cd1 O1 2.5764(12) 3
Cd1 O1 2.5764(12) 1_655
Cd1 O1 2.5764(12) 3_665
Cd1 O1 2.5764(12) 2_665
Cd1 O1 2.5764(12) .
Cd1 K1 3.7003(3) 1_455
Cd1 K1 3.7003(3) 1_566
Cd1 K1 3.7003(3) 1_556
C1 O1 1.252(13) 3_565
C1 O1 1.252(13) .
C1 O1 1.252(13) 2_665
F1 Cd1 2.2162(3) 1_554
F1 K1 2.9632(3) 1_455
F1 K1 2.9632(3) 1_565
O1 Cd1 2.5764(12) 1_455
O1 K1 2.800(8) 1_455
O1 K1 2.800(8) 1_456
