#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:13:56 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128537.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_4128537
loop_
_publ_author_name
'Wu, Zhenyue'
'Liu, Xitao'
'Ji, Chengmin'
'Li, Lina'
'Wang, Sasa'
'Peng, Yu'
'Tao, Kewen'
'Sun, Zhihua'
'Hong, Maochun'
'Luo, Junhua'
_publ_section_title
;
 Discovery of an Above-Room-Temperature Antiferroelectric in
 Two-Dimensional Hybrid Perovskite.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3812
_journal_page_last               3816
_journal_paper_doi               10.1021/jacs.8b13827
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C8 H24 Br7 Cs N2 Pb2'
_chemical_formula_weight         1254.95
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.750(2)
_cell_length_b                   8.2718(4)
_cell_length_c                   8.2733(5)
_cell_measurement_reflns_used    2107
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      3.07
_cell_volume                     2720.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      360(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.1006
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15962
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    23.957
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2200
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1425
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0453
_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)+(0.0489P)²+28.1719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                889
_reflns_number_total             1425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b13827_si_003.cif
_cod_data_source_block           c:\users\wu\desktop\12\a
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               4128537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'
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 0.424378(16) 0.0000 0.5000 0.0470(2) Uani 1 2 d S
Br2 Br 0.5000 0.0000 0.5000 0.1190(15) Uani 1 4 d S
Br4 Br 0.35094(6) 0.0000 0.5000 0.1123(10) Uani 1 2 d S
Cs1 Cs 0.5000 -0.5000 0.5000 0.1304(11) Uani 1 4 d S
Br1 Br 0.42539(4) 0.30175(19) 0.6985(2) 0.0904(6) Uani 1 1 d .
C1 C 0.3375(6) -0.5000 0.5000 0.189(9) Uani 1 2 d SDU
H1D H 0.3424 -0.5244 0.6110 0.227 Uiso 0.50 1 d PR
H1E H 0.3424 -0.3869 0.4891 0.227 Uiso 0.50 1 d PR
C2 C 0.3001(7) -0.5000 0.5000 0.193(10) Uani 1 2 d SDU
H2A H 0.2920 -0.4120 0.4353 0.232 Uiso 0.50 1 d PR
N1 N 0.3662(7) -0.572(5) 0.418(5) 0.182(10) Uani 0.50 1 d PDU
H1A H 0.3854 -0.5340 0.4604 0.273 Uiso 0.50 1 d PR
H1B H 0.3653 -0.6799 0.4296 0.273 Uiso 0.50 1 d PR
H1C H 0.3653 -0.5469 0.3118 0.273 Uiso 0.50 1 d PR
C3 C 0.2886(7) -0.663(3) 0.448(8) 0.195(10) Uani 0.50 1 d PDU
H3A H 0.2644 -0.6656 0.4471 0.293 Uiso 0.50 1 d PR
H3B H 0.2969 -0.6732 0.3399 0.293 Uiso 0.50 1 d PR
H3C H 0.2969 -0.7505 0.5129 0.293 Uiso 0.50 1 d PR
C4 C 0.2882(7) -0.480(7) 0.668(2) 0.196(11) Uani 0.50 1 d PDU
H4A H 0.2959 -0.3787 0.7109 0.294 Uiso 0.50 1 d PR
H4B H 0.2641 -0.4826 0.6694 0.294 Uiso 0.50 1 d PR
H4C H 0.2968 -0.5669 0.7328 0.294 Uiso 0.50 1 d PR
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
Br4 Pb1 Br1 90.77(4) . 10_557
Br4 Pb1 Br1 90.77(4) . 12_565
Br1 Pb1 Br1 178.45(7) 10_557 12_565
Br4 Pb1 Br1 90.77(4) . 3_556
Br1 Pb1 Br1 90.008(11) 10_557 3_556
Br1 Pb1 Br1 89.971(11) 12_565 3_556
Br4 Pb1 Br1 90.77(4) . .
Br1 Pb1 Br1 89.971(11) 10_557 .
Br1 Pb1 Br1 90.008(11) 12_565 .
Br1 Pb1 Br1 178.45(7) 3_556 .
Br4 Pb1 Br2 180.0 . .
Br1 Pb1 Br2 89.23(4) 10_557 .
Br1 Pb1 Br2 89.23(4) 12_565 .
Br1 Pb1 Br2 89.23(4) 3_556 .
Br1 Pb1 Br2 89.23(4) . .
Pb1 Br2 Pb1 180.0 9_656 .
Pb1 Br2 Cs1 90.0 9_656 1_565
Pb1 Br2 Cs1 90.0 . 1_565
Pb1 Br2 Cs1 90.0 9_656 .
Pb1 Br2 Cs1 90.0 . .
Cs1 Br2 Cs1 180.0 1_565 .
Pb1 Br2 Cs1 90.0 9_656 2_645
Pb1 Br2 Cs1 90.0 . 2_645
Cs1 Br2 Cs1 90.0 1_565 2_645
Cs1 Br2 Cs1 90.0 . 2_645
Pb1 Br2 Cs1 90.0 9_656 2_644
Pb1 Br2 Cs1 90.0 . 2_644
Cs1 Br2 Cs1 90.0 1_565 2_644
Cs1 Br2 Cs1 90.0 . 2_644
Cs1 Br2 Cs1 180.0 2_645 2_644
Br1 Cs1 Br1 76.09(6) 1_545 3_556
Br1 Cs1 Br1 103.92(6) 1_545 11_645
Br1 Cs1 Br1 180.0 3_556 11_645
Br1 Cs1 Br1 180.0 1_545 9_656
Br1 Cs1 Br1 103.92(6) 3_556 9_656
Br1 Cs1 Br1 76.08(6) 11_645 9_656
Br1 Cs1 Br2 115.82(2) 1_545 .
Br1 Cs1 Br2 64.18(2) 3_556 .
Br1 Cs1 Br2 115.82(2) 11_645 .
Br1 Cs1 Br2 64.18(2) 9_656 .
Br1 Cs1 Br2 64.18(2) 1_545 1_545
Br1 Cs1 Br2 115.82(2) 3_556 1_545
Br1 Cs1 Br2 64.18(2) 11_645 1_545
Br1 Cs1 Br2 115.81(2) 9_656 1_545
Br2 Cs1 Br2 180.0 . 1_545
Br1 Cs1 Br2 64.15(2) 1_545 2_645
Br1 Cs1 Br2 115.85(2) 3_556 2_645
Br1 Cs1 Br2 64.15(2) 11_645 2_645
Br1 Cs1 Br2 115.85(2) 9_656 2_645
Br2 Cs1 Br2 90.0 . 2_645
Br2 Cs1 Br2 90.0 1_545 2_645
Br1 Cs1 Br2 115.85(2) 1_545 2_644
Br1 Cs1 Br2 64.15(2) 3_556 2_644
Br1 Cs1 Br2 115.85(2) 11_645 2_644
Br1 Cs1 Br2 64.15(2) 9_656 2_644
Br2 Cs1 Br2 90.0 . 2_644
Br2 Cs1 Br2 90.0 1_545 2_644
Br2 Cs1 Br2 180.0 2_645 2_644
Pb1 Br1 Pb1 156.61(7) 10_567 .
Pb1 Br1 Cs1 97.80(4) 10_567 1_565
Pb1 Br1 Cs1 97.75(4) . 1_565
N1 C1 N1 77(3) 3_546 .
N1 C1 C2 141.6(17) 3_546 .
N1 C1 C2 141.6(17) . .
C4 C2 C4 143(2) 3_546 .
C4 C2 C1 108.7(11) 3_546 .
C4 C2 C1 108.7(11) . .
C4 C2 C3 62(2) 3_546 .
C4 C2 C3 106(2) . .
C1 C2 C3 108.0(9) . .
C4 C2 C3 106(2) 3_546 3_546
C4 C2 C3 62(2) . 3_546
C1 C2 C3 108.0(9) . 3_546
C3 C2 C3 144.0(19) . 3_546
C1 N1 N1 51.6(17) . 3_546
C2 C3 C4 58.8(12) . 3_546
C2 C4 C3 59.3(13) . 3_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Br4 2.919(3) .
Pb1 Br1 2.9857(14) 10_557
Pb1 Br1 2.9858(14) 12_565
Pb1 Br1 2.9879(13) 3_556
Pb1 Br1 2.9879(13) .
Pb1 Br2 3.0060(7) .
Br2 Pb1 3.0060(7) 9_656
Br2 Cs1 4.1359(2) 1_565
Br2 Cs1 4.1359(2) .
Br2 Cs1 4.1366(3) 2_645
Br2 Cs1 4.1367(3) 2_644
Cs1 Br1 3.7657(18) 1_545
Cs1 Br1 3.7657(18) 3_556
Cs1 Br1 3.7658(18) 11_645
Cs1 Br1 3.7658(18) 9_656
Cs1 Br2 4.1359(2) 1_545
Cs1 Br2 4.1366(3) 2_645
Cs1 Br2 4.1367(3) 2_644
Br1 Pb1 2.9857(14) 10_567
Br1 Cs1 3.7658(18) 1_565
C1 N1 1.456(10) 3_546
C1 N1 1.456(10) .
C1 C2 1.484(8) .
C2 C4 1.477(11) 3_546
C2 C4 1.477(11) .
C2 C3 1.486(8) .
C2 C3 1.486(8) 3_546
N1 N1 1.81(7) 3_546
C3 C4 1.52(6) 3_546
C4 C3 1.52(6) 3_546
