#------------------------------------------------------------------------------
#$Date: 2016-03-22 20:09:53 +0100 (mar 22 de mar de 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121280.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_4121280
loop_
_publ_author_name
'Guohong Zou'
'Ling Huang'
'Ning Ye'
'Chensheng Lin'
'Wendan Cheng'
'Hui Huang'
_publ_section_title
;
 CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from
 Enhancement via p-π Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18560
_journal_page_last               18566
_journal_paper_doi               10.1021/ja408982d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C Cs F O3 Pb'
_chemical_formula_weight         419.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_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                   5.3888(8)
_cell_length_b                   5.3888(8)
_cell_length_c                   5.1071(14)
_cell_measurement_reflns_used    418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1871
_cell_measurement_theta_min      3.9901
_cell_volume                     128.44(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            961
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         3.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    39.740
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    5.419
_exptl_crystal_description       Prism
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         2.524
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.273
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.33(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0270
_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)+(0.0045P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                139
_reflns_number_total             139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408982d_si_002.cif
_cod_data_source_block           1
_cod_database_code               4121280
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
Pb1 Pb 0.6667 0.3333 0.5000 0.0162(7) Uani 1 12 d S
Cs1 Cs 1.0000 0.0000 0.0000 0.0202(6) Uani 1 12 d S
O1 O 0.1961(14) 0.392(3) 0.5000 0.025(4) Uani 1 4 d S
F1 F 0.6667 0.3333 0.0000 0.075(11) Uani 1 12 d S
C1 C 0.3333 0.6667 0.5000 0.009(7) Uani 1 12 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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
F1 Pb1 F1 180.0 1_556 .
F1 Pb1 O1 90.000(1) 1_556 2_655
F1 Pb1 O1 90.000(1) . 2_655
F1 Pb1 O1 90.0 1_556 3_665
F1 Pb1 O1 90.0 . 3_665
O1 Pb1 O1 120.000(1) 2_655 3_665
F1 Pb1 O1 90.000(2) 1_556 1_655
F1 Pb1 O1 90.000(2) . 1_655
O1 Pb1 O1 71.6(6) 2_655 1_655
O1 Pb1 O1 48.4(6) 3_665 1_655
F1 Pb1 O1 90.000(1) 1_556 .
F1 Pb1 O1 90.000(1) . .
O1 Pb1 O1 120.000(3) 2_655 .
O1 Pb1 O1 120.000(1) 3_665 .
O1 Pb1 O1 168.4(6) 1_655 .
F1 Pb1 O1 90.0 1_556 3
F1 Pb1 O1 90.0 . 3
O1 Pb1 O1 48.4(6) 2_655 3
O1 Pb1 O1 168.4(6) 3_665 3
O1 Pb1 O1 120.0 1_655 3
O1 Pb1 O1 71.6(6) . 3
F1 Pb1 O1 90.000(1) 1_556 2_665
F1 Pb1 O1 90.0 . 2_665
O1 Pb1 O1 168.4(6) 2_655 2_665
O1 Pb1 O1 71.6(6) 3_665 2_665
O1 Pb1 O1 120.000(3) 1_655 2_665
O1 Pb1 O1 48.4(6) . 2_665
O1 Pb1 O1 120.000(3) 3 2_665
F1 Pb1 Cs1 129.378(9) 1_556 1_455
F1 Pb1 Cs1 50.622(9) . 1_455
O1 Pb1 Cs1 85.5(2) 2_655 1_455
O1 Pb1 Cs1 134.84(13) 3_665 1_455
O1 Pb1 Cs1 134.84(12) 1_655 1_455
O1 Pb1 Cs1 51.19(16) . 1_455
O1 Pb1 Cs1 51.19(16) 3 1_455
O1 Pb1 Cs1 85.5(2) 2_665 1_455
F1 Pb1 Cs1 50.622(9) 1_556 1_566
F1 Pb1 Cs1 129.378(9) . 1_566
O1 Pb1 Cs1 134.84(12) 2_655 1_566
O1 Pb1 Cs1 51.19(16) 3_665 1_566
O1 Pb1 Cs1 85.5(2) 1_655 1_566
O1 Pb1 Cs1 85.5(2) . 1_566
O1 Pb1 Cs1 134.84(13) 3 1_566
O1 Pb1 Cs1 51.19(16) 2_665 1_566
Cs1 Pb1 Cs1 134.527(6) 1_455 1_566
F1 Pb1 Cs1 129.378(9) 1_556 .
F1 Pb1 Cs1 50.622(9) . .
O1 Pb1 Cs1 51.19(16) 2_655 .
O1 Pb1 Cs1 85.5(2) 3_665 .
O1 Pb1 Cs1 51.19(16) 1_655 .
O1 Pb1 Cs1 134.84(13) . .
O1 Pb1 Cs1 85.5(2) 3 .
O1 Pb1 Cs1 134.84(13) 2_665 .
Cs1 Pb1 Cs1 84.045(13) 1_455 .
Cs1 Pb1 Cs1 134.527(6) 1_566 .
F1 Pb1 Cs1 50.622(9) 1_556 1_556
F1 Pb1 Cs1 129.378(9) . 1_556
O1 Pb1 Cs1 51.19(16) 2_655 1_556
O1 Pb1 Cs1 85.5(2) 3_665 1_556
O1 Pb1 Cs1 51.19(16) 1_655 1_556
O1 Pb1 Cs1 134.84(13) . 1_556
O1 Pb1 Cs1 85.5(2) 3 1_556
O1 Pb1 Cs1 134.84(12) 2_665 1_556
Cs1 Pb1 Cs1 134.527(6) 1_455 1_556
Cs1 Pb1 Cs1 84.045(13) 1_566 1_556
Cs1 Pb1 Cs1 78.755(18) . 1_556
F1 Cs1 F1 120.0 . 1_655
F1 Cs1 F1 120.0 . 1_545
F1 Cs1 F1 120.0 1_655 1_545
F1 Cs1 O1 73.06(8) . 2_654
F1 Cs1 O1 125.6(2) 1_655 2_654
F1 Cs1 O1 73.06(8) 1_545 2_654
F1 Cs1 O1 73.06(8) . 1_655
F1 Cs1 O1 73.06(8) 1_655 1_655
F1 Cs1 O1 125.6(2) 1_545 1_655
O1 Cs1 O1 146.13(17) 2_654 1_655
F1 Cs1 O1 125.6(2) . 3_655
F1 Cs1 O1 73.06(8) 1_655 3_655
F1 Cs1 O1 73.06(8) 1_545 3_655
O1 Cs1 O1 146.13(17) 2_654 3_655
O1 Cs1 O1 60.6(3) 1_655 3_655
F1 Cs1 O1 125.6(2) . 3_654
F1 Cs1 O1 73.06(8) 1_655 3_654
F1 Cs1 O1 73.06(8) 1_545 3_654
O1 Cs1 O1 60.6(3) 2_654 3_654
O1 Cs1 O1 146.13(17) 1_655 3_654
O1 Cs1 O1 108.7(4) 3_655 3_654
F1 Cs1 O1 73.06(8) . 2_655
F1 Cs1 O1 125.6(2) 1_655 2_655
F1 Cs1 O1 73.06(8) 1_545 2_655
O1 Cs1 O1 108.7(4) 2_654 2_655
O1 Cs1 O1 60.6(3) 1_655 2_655
O1 Cs1 O1 60.6(3) 3_655 2_655
O1 Cs1 O1 146.13(17) 3_654 2_655
F1 Cs1 O1 73.06(8) . 1_654
F1 Cs1 O1 73.06(8) 1_655 1_654
F1 Cs1 O1 125.6(2) 1_545 1_654
O1 Cs1 O1 60.6(3) 2_654 1_654
O1 Cs1 O1 108.7(4) 1_655 1_654
O1 Cs1 O1 146.13(17) 3_655 1_654
O1 Cs1 O1 60.6(3) 3_654 1_654
O1 Cs1 O1 146.13(17) 2_655 1_654
F1 Cs1 Pb1 112.736(3) . 1_544
F1 Cs1 Pb1 112.736(3) 1_655 1_544
F1 Cs1 Pb1 39.378(9) 1_545 1_544
O1 Cs1 Pb1 42.200(18) 2_654 1_544
O1 Cs1 Pb1 165.0(2) 1_655 1_544
O1 Cs1 Pb1 106.89(14) 3_655 1_544
O1 Cs1 Pb1 42.200(17) 3_654 1_544
O1 Cs1 Pb1 106.89(14) 2_655 1_544
O1 Cs1 Pb1 86.3(2) 1_654 1_544
F1 Cs1 Pb1 112.736(3) . 1_655
F1 Cs1 Pb1 39.378(9) 1_655 1_655
F1 Cs1 Pb1 112.736(3) 1_545 1_655
O1 Cs1 Pb1 165.0(2) 2_654 1_655
O1 Cs1 Pb1 42.200(18) 1_655 1_655
O1 Cs1 Pb1 42.200(17) 3_655 1_655
O1 Cs1 Pb1 106.89(14) 3_654 1_655
O1 Cs1 Pb1 86.3(2) 2_655 1_655
O1 Cs1 Pb1 106.89(14) 1_654 1_655
Pb1 Cs1 Pb1 134.527(6) 1_544 1_655
F1 Cs1 Pb1 39.378(9) . .
F1 Cs1 Pb1 112.736(3) 1_655 .
F1 Cs1 Pb1 112.736(3) 1_545 .
O1 Cs1 Pb1 106.89(14) 2_654 .
O1 Cs1 Pb1 42.200(17) 1_655 .
O1 Cs1 Pb1 86.3(2) 3_655 .
O1 Cs1 Pb1 165.0(2) 3_654 .
O1 Cs1 Pb1 42.200(17) 2_655 .
O1 Cs1 Pb1 106.89(14) 1_654 .
Pb1 Cs1 Pb1 134.527(6) 1_544 .
Pb1 Cs1 Pb1 84.045(13) 1_655 .
C1 O1 Pb1 95.8(3) . 1_455
C1 O1 Pb1 95.8(3) . .
Pb1 O1 Pb1 168.4(6) 1_455 .
C1 O1 Cs1 125.6(2) . 1_455
Pb1 O1 Cs1 86.61(18) 1_455 1_455
Pb1 O1 Cs1 86.61(18) . 1_455
C1 O1 Cs1 125.6(2) . 1_456
Pb1 O1 Cs1 86.61(18) 1_455 1_456
Pb1 O1 Cs1 86.61(18) . 1_456
Cs1 O1 Cs1 108.7(4) 1_455 1_456
Pb1 F1 Pb1 180.0 1_554 .
Pb1 F1 Cs1 90.0 1_554 .
Pb1 F1 Cs1 90.0 . .
Pb1 F1 Cs1 90.0 1_554 1_565
Pb1 F1 Cs1 90.0 . 1_565
Cs1 F1 Cs1 120.0 . 1_565
Pb1 F1 Cs1 90.0 1_554 1_455
Pb1 F1 Cs1 90.0 . 1_455
Cs1 F1 Cs1 120.0 . 1_455
Cs1 F1 Cs1 120.0 1_565 1_455
O1 C1 O1 120.000(2) 3_565 .
O1 C1 O1 120.000(3) 3_565 2_665
O1 C1 O1 120.000(2) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 F1 2.5536(7) 1_556
Pb1 F1 2.5536(7) .
Pb1 O1 2.7084(14) 2_655
Pb1 O1 2.7084(14) 3_665
Pb1 O1 2.7084(14) 1_655
Pb1 O1 2.7084(14) .
Pb1 O1 2.7084(14) 3
Pb1 O1 2.7084(14) 2_665
Pb1 Cs1 4.0250(6) 1_455
Pb1 Cs1 4.0250(6) 1_566
Pb1 Cs1 4.0250(6) .
Pb1 Cs1 4.0250(6) 1_556
Cs1 F1 3.1112(5) .
Cs1 F1 3.1112(5) 1_655
Cs1 F1 3.1112(5) 1_545
Cs1 O1 3.142(8) 2_654
Cs1 O1 3.142(8) 1_655
Cs1 O1 3.142(8) 3_655
Cs1 O1 3.142(8) 3_654
Cs1 O1 3.142(8) 2_655
Cs1 O1 3.142(8) 1_654
Cs1 Pb1 4.0250(6) 1_544
Cs1 Pb1 4.0250(6) 1_655
O1 C1 1.281(13) .
O1 Pb1 2.7084(14) 1_455
O1 Cs1 3.142(8) 1_455
O1 Cs1 3.142(8) 1_456
F1 Pb1 2.5536(7) 1_554
F1 Cs1 3.1112(5) 1_565
F1 Cs1 3.1112(5) 1_455
C1 O1 1.281(13) 3_565
C1 O1 1.281(13) 2_665
