#------------------------------------------------------------------------------
#$Date: 2016-06-16 09:53:48 +0300 (Thu, 16 Jun 2016) $
#$Revision: 183529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/55/7225559.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_7225559
loop_
_publ_author_name
'Mahmoudi, Ghodrat'
'Stilinovic, Vladimir'
'Bauza, Antonio'
'Frontera, Antonio'
'Bartyzel, Agata'
'Ruiz-Perez, Catalina'
'Kirillov, Alexander M.'
_publ_section_title
;
 Inorganic-Organic Hybrid Materials Based on PbBr2 and Pyridine-Hydrazone
 Blocks -- Structural and Theoretical Study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13462A
_journal_year                    2016
_chemical_formula_sum            'C12 H10 Br2 N4 O Pb'
_chemical_formula_weight         593.25
_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
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.040(5)
_cell_angle_beta                 102.644(5)
_cell_angle_gamma                99.802(5)
_cell_formula_units_Z            2
_cell_length_a                   7.5893(3)
_cell_length_b                   10.6608(5)
_cell_length_c                   10.7299(9)
_cell_measurement_temperature    293(2)
_cell_volume                     823.10(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13960
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    15.103
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.089
_refine_diff_density_max         2.789
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0398
_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)+(0.0499P)²+4.9630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3570
_reflns_number_total             3948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra13462a1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225559
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
C5 C 0.0304(10) -0.0757(7) 0.1534(7) 0.0355(15) Uani 1 1 d .
C2 C 0.1326(15) -0.2985(9) 0.0856(10) 0.058(2) Uani 1 1 d .
H2 H 0.1728 -0.3738 0.0628 0.070 Uiso 1 1 calc R
C1 C 0.2566(13) -0.1923(8) 0.1667(10) 0.053(2) Uani 1 1 d .
H1 H 0.3779 -0.1996 0.1985 0.064 Uiso 1 1 calc R
C4 C -0.0968(13) -0.1775(8) 0.0753(9) 0.050(2) Uani 1 1 d .
H4 H -0.2184 -0.1695 0.0456 0.061 Uiso 1 1 calc R
C3 C -0.0442(14) -0.2913(9) 0.0408(10) 0.059(2) Uani 1 1 d .
H3C H -0.1287 -0.3613 -0.0121 0.071 Uiso 1 1 calc R
C6 C -0.0249(10) 0.0472(7) 0.1866(8) 0.0371(16) Uani 1 1 d .
N2 N 0.0972(8) 0.1432(6) 0.2517(6) 0.0340(13) Uani 1 1 d .
N3 N 0.0451(8) 0.2590(6) 0.2761(6) 0.0359(13) Uani 1 1 d .
C7 C 0.1768(10) 0.3595(7) 0.3410(8) 0.0361(16) Uani 1 1 d .
O1 O 0.3387(8) 0.3487(5) 0.3822(7) 0.0539(16) Uani 1 1 d .
C8 C 0.1240(10) 0.4883(7) 0.3652(7) 0.0337(15) Uiso 1 1 d .
N4 N 0.2390(9) 0.7066(6) 0.4709(7) 0.0448(16) Uani 1 1 d .
C10 C -0.0486(11) 0.5133(8) 0.3232(8) 0.0392(16) Uiso 1 1 d .
H10 H -0.1456 0.4484 0.2742 0.047 Uiso 1 1 calc R
C9 C 0.2638(12) 0.5890(8) 0.4389(8) 0.0425(17) Uiso 1 1 d .
H9 H 0.3811 0.5722 0.4670 0.051 Uiso 1 1 calc R
C12 C 0.0705(11) 0.7307(8) 0.4292(8) 0.0408(17) Uiso 1 1 d .
H12 H 0.0514 0.8136 0.4511 0.049 Uiso 1 1 calc R
C11 C -0.0756(11) 0.6374(8) 0.3552(8) 0.046(2) Uani 1 1 d .
H11 H -0.1908 0.6573 0.3271 0.055 Uiso 1 1 calc R
H6 H -0.162(9) 0.050(6) 0.157(6) 0.012(14) Uiso 1 1 d .
H3N H -0.087(15) 0.268(10) 0.236(10) 0.07(3) Uiso 1 1 d .
Pb1 Pb 0.44629(3) 0.12275(2) 0.36098(3) 0.03340(11) Uani 1 1 d .
Br2 Br 0.29732(12) 0.06601(8) 0.59765(9) 0.0484(2) Uani 1 1 d .
Br1 Br 0.57772(11) 0.21160(10) 0.14485(9) 0.0526(2) Uani 1 1 d .
N1 N 0.2081(9) -0.0824(6) 0.1998(7) 0.0407(15) 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 0.0033 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'
Br Br -0.2901 2.4595 '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'
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
N1 C5 C4 122.5(7) . .
N1 C5 C6 117.8(7) . .
C4 C5 C6 119.7(7) . .
C3 C2 C1 119.8(9) . .
N1 C1 C2 122.7(9) . .
C5 C4 C3 119.8(9) . .
C2 C3 C4 118.1(9) . .
N2 C6 C5 118.9(7) . .
C6 N2 N3 118.2(6) . .
C6 N2 Pb1 122.6(5) . .
N3 N2 Pb1 119.0(4) . .
C7 N3 N2 117.1(6) . .
O1 C7 N3 121.9(7) . .
O1 C7 C8 120.0(7) . .
N3 C7 C8 118.1(6) . .
C7 O1 Pb1 123.1(5) . .
C10 C8 C9 118.3(7) . .
C10 C8 C7 125.6(7) . .
C9 C8 C7 116.1(7) . .
C9 N4 C12 118.1(7) . .
C8 C10 C11 118.6(7) . .
N4 C9 C8 123.5(8) . .
N4 C12 C11 122.4(8) . .
C12 C11 C10 119.2(8) . .
O1 Pb1 N2 58.33(17) . .
O1 Pb1 N1 117.86(18) . .
N2 Pb1 N1 59.99(19) . .
O1 Pb1 Br1 83.70(16) . .
N2 Pb1 Br1 91.58(13) . .
N1 Pb1 Br1 91.16(15) . .
O1 Pb1 Br2 157.80(12) . 2_656
N2 Pb1 Br2 143.85(13) . 2_656
N1 Pb1 Br2 84.26(14) . 2_656
Br1 Pb1 Br2 94.54(3) . 2_656
O1 Pb1 Br2 88.59(16) . .
N2 Pb1 Br2 85.31(13) . .
N1 Pb1 Br2 93.45(14) . .
Br1 Pb1 Br2 172.21(3) . .
Br2 Pb1 Br2 92.17(2) 2_656 .
Pb1 Br2 Pb1 87.83(2) 2_656 .
C1 N1 C5 117.1(7) . .
C1 N1 Pb1 122.8(6) . .
C5 N1 Pb1 120.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 N1 1.348(10) .
C5 C4 1.371(11) .
C5 C6 1.469(11) .
C2 C3 1.341(15) .
C2 C1 1.401(13) .
C1 N1 1.317(10) .
C4 C3 1.374(13) .
C6 N2 1.269(10) .
N2 N3 1.372(8) .
N2 Pb1 2.709(6) .
N3 C7 1.334(10) .
C7 O1 1.242(9) .
C7 C8 1.503(10) .
O1 Pb1 2.671(5) .
C8 C10 1.371(11) .
C8 C9 1.394(11) .
N4 C9 1.314(10) .
N4 C12 1.339(10) .
C10 C11 1.386(11) .
C12 C11 1.377(11) .
Pb1 N1 2.720(7) .
Pb1 Br1 2.9154(9) .
Pb1 Br2 3.0343(8) 2_656
Pb1 Br2 3.0811(10) .
Br2 Pb1 3.0343(8) 2_656
