#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:11:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102549.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_7102549
loop_
_publ_author_name
'Mercier, Nicolas'
'Riou, Amédée'
_publ_section_title
;
 An organic-inorganic hybrid perovskite containing copper paddle-wheel
 clusters linking perovskite layers : [Cu(O2C-(CH2)3-NH3)2]PbBr4.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              844
_journal_page_last               845
_journal_paper_doi               10.1039/b316847f
_journal_year                    2004
_chemical_formula_moiety         'C16 H36 Br4 Cu2 N4 O8'
_chemical_formula_sum            'C16 H36 Br4 Cu2 N4 O8'
_chemical_formula_weight         859.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.60(4)
_cell_angle_beta                 105.73(3)
_cell_angle_gamma                111.38(4)
_cell_formula_units_Z            1
_cell_length_a                   8.577(5)
_cell_length_b                   8.972(6)
_cell_length_c                   10.503(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     687.4(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1790
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.405
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0321
_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)+(0.0551P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1366
_reflns_number_total             1664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316847f.txt
_cod_data_source_block           per70
_cod_database_code               7102549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.7802(8) 0.2783(7) 0.6224(6) 0.0229(14) Uani 1 1 d .
C5 C 0.3804(7) 0.0333(7) 0.6957(6) 0.0210(13) Uani 1 1 d .
C2 C 0.9636(7) 0.4268(7) 0.6801(6) 0.0244(14) Uani 1 1 d .
H2A H 0.9998 0.4736 0.7800 0.029 Uiso 1 1 calc R
H2B H 0.9580 0.5138 0.6387 0.029 Uiso 1 1 calc R
C6 C 0.3009(8) 0.0536(7) 0.8061(6) 0.0261(14) Uani 1 1 d .
H6A H 0.1913 0.0646 0.7656 0.031 Uiso 1 1 calc R
H6B H 0.3850 0.1578 0.8807 0.031 Uiso 1 1 calc R
C4 C 1.2852(7) 0.5163(7) 0.6979(7) 0.0262(14) Uani 1 1 d .
H4A H 1.2778 0.6022 0.6556 0.031 Uiso 1 1 calc R
H4B H 1.3290 0.5664 0.7982 0.031 Uiso 1 1 calc R
C3 C 1.1014(8) 0.3732(7) 0.6492(7) 0.0299(15) Uani 1 1 d .
H3A H 1.1091 0.2893 0.6939 0.036 Uiso 1 1 calc R
H3B H 1.0604 0.3208 0.5494 0.036 Uiso 1 1 calc R
C8 C 0.2039(8) -0.0418(7) 0.9905(6) 0.0265(14) Uani 1 1 d .
H8A H 0.3085 0.0499 1.0653 0.032 Uiso 1 1 calc R
H8B H 0.1137 -0.0011 0.9620 0.032 Uiso 1 1 calc R
N2 N 0.1307(7) -0.1845(6) 1.0442(5) 0.0328(13) Uani 1 1 d .
H2C H 0.0154 -0.2498 0.9907 0.049 Uiso 1 1 calc R
H2D H 0.1399 -0.1440 1.1313 0.049 Uiso 1 1 calc R
H2E H 0.1931 -0.2448 1.0427 0.049 Uiso 1 1 calc R
N1 N 1.4135(7) 0.4597(6) 0.6614(6) 0.0363(13) Uani 1 1 d .
H1A H 1.4384 0.3980 0.7139 0.054 Uiso 1 1 calc R
H1B H 1.5145 0.5492 0.6764 0.054 Uiso 1 1 calc R
H1C H 1.3648 0.3979 0.5719 0.054 Uiso 1 1 calc R
C7 C 0.2571(8) -0.0894(7) 0.8685(6) 0.0219(13) Uani 1 1 d .
H7A H 0.1590 -0.1912 0.7984 0.026 Uiso 1 1 calc R
H7B H 0.3614 -0.1114 0.8996 0.026 Uiso 1 1 calc R
Br1 Br 0.22245(8) 0.21397(7) 0.31505(6) 0.0289(2) Uani 1 1 d .
Cu1 Cu 0.42058(8) 0.08360(8) 0.43825(7) 0.0180(2) Uani 1 1 d .
Br2 Br -0.27405(9) 0.48004(9) -0.05530(7) 0.0425(3) Uani 1 1 d .
O2 O 0.3485(5) 0.0993(5) 0.6024(4) 0.0272(10) Uani 1 1 d .
O3 O 0.6478(5) 0.2881(5) 0.5440(4) 0.0263(10) Uani 1 1 d .
O4 O 0.5258(5) 0.0477(5) 0.2962(4) 0.0263(10) Uani 1 1 d .
O1 O 0.2270(5) -0.1472(5) 0.3458(4) 0.0272(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
O3 C1 O1 124.1(5) . 2_656
O3 C1 C2 119.7(5) . .
O1 C1 C2 116.1(5) 2_656 .
O2 C5 O4 124.7(5) . 2_656
O2 C5 C6 117.1(5) . .
O4 C5 C6 118.2(5) 2_656 .
C1 C2 C3 110.5(5) . .
C5 C6 C7 115.3(5) . .
N1 C4 C3 111.6(5) . .
C4 C3 C2 113.4(5) . .
N2 C8 C7 113.3(5) . .
C8 C7 C6 109.6(5) . .
O3 Cu1 O1 167.01(17) . .
O3 Cu1 O4 86.73(17) . .
O1 Cu1 O4 89.37(17) . .
O3 Cu1 O2 90.78(17) . .
O1 Cu1 O2 90.37(17) . .
O4 Cu1 O2 167.54(16) . .
O3 Cu1 Br1 100.18(14) . .
O1 Cu1 Br1 92.62(13) . .
O4 Cu1 Br1 97.73(12) . .
O2 Cu1 Br1 94.73(12) . .
O3 Cu1 Cu1 87.04(14) . 2_656
O1 Cu1 Cu1 80.35(13) . 2_656
O4 Cu1 Cu1 86.40(12) . 2_656
O2 Cu1 Cu1 81.28(12) . 2_656
Br1 Cu1 Cu1 171.84(4) . 2_656
C5 O2 Cu1 126.8(4) . .
C1 O3 Cu1 120.0(4) . .
C5 O4 Cu1 120.8(4) 2_656 .
C1 O1 Cu1 127.3(4) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.253(7) .
C1 O1 1.265(7) 2_656
C1 C2 1.508(8) .
C5 O2 1.254(7) .
C5 O4 1.262(7) 2_656
C5 C6 1.511(8) .
C2 C3 1.516(8) .
C6 C7 1.519(8) .
C4 N1 1.476(7) .
C4 C3 1.497(8) .
C8 N2 1.491(7) .
C8 C7 1.513(8) .
Br1 Cu1 2.5969(15) .
Cu1 O3 1.967(4) .
Cu1 O1 1.967(4) .
Cu1 O4 1.977(4) .
Cu1 O2 1.981(4) .
Cu1 Cu1 2.6527(18) 2_656
O4 C5 1.262(7) 2_656
O1 C1 1.265(7) 2_656
