#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:55:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179028 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/26/4122617.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_4122617
loop_
_publ_author_name
'Dohner, Emma R.'
'Jaffe, Adam'
'Bradshaw, Liam R.'
'Karunadasa, Hemamala I.'
_publ_section_title
;
 Intrinsic white-light emission from layered hybrid perovskites.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13154
_journal_page_last               13157
_journal_paper_doi               10.1021/ja507086b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'Br4 Pb, C6 H18 N2 O2'
_chemical_formula_sum            'C6 H18 Br4 N2 O2 Pb'
_chemical_formula_weight         677.05
_chemical_name_common            (EDBE)[PbBr4]
_chemical_name_systematic
'2,2'-(ethylenedioxy)bis(ethylammonium) tetrabromoplumbate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.852(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0917(3)
_cell_length_b                   28.7804(14)
_cell_length_c                   8.8860(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1557.09(13)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            39338
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    21.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1224
_exptl_crystal_recrystallization_method
'Ether vapor diffusion into concentrated hydrobromic acid'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.337
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+5.0574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                2967
_reflns_number_total             3067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507086b_si_003.cif
_cod_data_source_block           aj39a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122617--4122619.cif.
;
_cod_database_code               4122617
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'
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 0.15214(3) 0.673044(5) 0.248552(17) 0.00810(8) Uani 1 1 d .
Br2 Br 0.12278(7) 0.732752(15) -0.04570(5) 0.01236(11) Uani 1 1 d .
Br3 Br 0.12223(7) 0.614627(15) 0.51798(5) 0.01203(11) Uani 1 1 d .
Br4 Br 0.18882(8) 0.587536(16) 0.09955(5) 0.01506(11) Uani 1 1 d .
Br5 Br -0.34065(7) 0.678383(16) 0.25781(5) 0.01326(12) Uani 1 1 d .
O1 O 0.4267(5) 0.48357(12) 0.3229(4) 0.0145(7) Uani 1 1 d .
C1 C 0.6101(8) 0.49879(19) 0.2410(5) 0.0184(10) Uani 1 1 d .
H1A H 0.5610 0.5164 0.1531 0.022 Uiso 1 1 calc R
H1B H 0.6944 0.4723 0.2079 0.022 Uiso 1 1 calc R
C2 C 0.7485(8) 0.52878(17) 0.3443(6) 0.0163(10) Uani 1 1 d .
H2A H 0.8063 0.5102 0.4275 0.020 Uiso 1 1 calc R
H2B H 0.8719 0.5409 0.2900 0.020 Uiso 1 1 calc R
C3 C 0.2546(8) 0.46360(17) 0.2302(6) 0.0166(10) Uani 1 1 d .
H3A H 0.2088 0.4861 0.1542 0.020 Uiso 1 1 calc R
H3B H 0.1296 0.4574 0.2920 0.020 Uiso 1 1 calc R
N1 N 0.6189(7) 0.56835(14) 0.4044(5) 0.0164(8) Uani 1 1 d .
H1C H 0.5310 0.5798 0.3315 0.025 Uiso 1 1 calc R
H1D H 0.7101 0.5905 0.4379 0.025 Uiso 1 1 calc R
H1E H 0.5384 0.5584 0.4797 0.025 Uiso 1 1 calc R
C4 C 0.3187(8) 0.41926(16) 0.1530(5) 0.0154(10) Uani 1 1 d .
H4A H 0.1995 0.4087 0.0864 0.018 Uiso 1 1 calc R
H4B H 0.4471 0.4244 0.0934 0.018 Uiso 1 1 calc R
O2 O 0.3652(5) 0.38549(12) 0.2652(3) 0.0120(7) Uani 1 1 d .
C5 C 0.4634(8) 0.34489(17) 0.2020(5) 0.0153(10) Uani 1 1 d .
H5A H 0.6170 0.3506 0.1831 0.018 Uiso 1 1 calc R
H5B H 0.3890 0.3367 0.1075 0.018 Uiso 1 1 calc R
C6 C 0.4418(8) 0.30635(17) 0.3137(5) 0.0151(10) Uani 1 1 d .
H6A H 0.5050 0.2781 0.2746 0.018 Uiso 1 1 calc R
H6B H 0.5202 0.3143 0.4069 0.018 Uiso 1 1 calc R
N2 N 0.2042(6) 0.29893(14) 0.3427(4) 0.0134(8) Uani 1 1 d .
H2C H 0.1453 0.3254 0.3734 0.020 Uiso 1 1 calc R
H2D H 0.1908 0.2774 0.4136 0.020 Uiso 1 1 calc R
H2E H 0.1350 0.2896 0.2583 0.020 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
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 Br3 83.718(14) . .
Br4 Pb1 Br5 98.762(14) . .
Br3 Pb1 Br5 85.337(13) . .
Br4 Pb1 Br5 87.790(14) . 1_655
Br3 Pb1 Br5 95.455(12) . 1_655
Br5 Pb1 Br5 173.448(19) . 1_655
Br4 Pb1 Br2 95.197(13) . .
Br3 Pb1 Br2 172.975(13) . .
Br5 Pb1 Br2 87.976(12) . .
Br5 Pb1 Br2 91.434(12) 1_655 .
Pb1 Br5 Pb1 173.449(19) . 1_455
C1 O1 C3 113.7(4) . .
O1 C1 C2 107.5(4) . .
N1 C2 C1 111.4(4) . .
O1 C3 C4 114.0(4) . .
O2 C4 C3 108.1(4) . .
C4 O2 C5 111.1(3) . .
O2 C5 C6 107.2(4) . .
N2 C6 C5 109.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Br4 2.8069(5) .
Pb1 Br3 2.9360(5) .
Pb1 Br5 3.0096(4) .
Pb1 Br5 3.0920(5) 1_655
Pb1 Br2 3.1291(5) .
Br5 Pb1 3.0921(4) 1_455
O1 C1 1.422(6) .
O1 C3 1.432(6) .
C1 C2 1.499(7) .
C2 N1 1.494(6) .
C3 C4 1.506(7) .
C4 O2 1.415(6) .
O2 C5 1.436(6) .
C5 C6 1.497(7) .
C6 N2 1.493(6) .
