#------------------------------------------------------------------------------
#$Date: 2018-12-07 05:37:15 +0200 (Fri, 07 Dec 2018) $
#$Revision: 212436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/83/2108343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108343
loop_
_publ_author_name
'Siidra, Oleg I.'
'Kozin, Michael S.'
'Depmeier, Wulf'
'Kayukov, Roman A.'
'Kovrugin, Vadim M.'
_publ_section_title
;
 Copper--lead selenite bromides: a new large family of compounds partly
 having Cu²⁺ substructures derivable from kagome nets
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              712
_journal_page_last               724
_journal_paper_doi               10.1107/S2052520618016542
_journal_volume                  74
_journal_year                    2018
_chemical_formula_sum            'Br Cu2 O6 Pb0.5 Se2'
_chemical_formula_weight         564.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.684(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.434(8)
_cell_length_b                   8.542(3)
_cell_length_c                   9.039(3)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.762
_cell_measurement_theta_min      2.133
_cell_volume                     1474.5(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Apex2 Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11030
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.762
_diffrn_reflns_theta_min         2.133
_exptl_absorpt_coefficient_mu    32.402
_exptl_crystal_density_diffrn    5.086
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_refine_diff_density_max         4.644
_refine_diff_density_min         -3.220
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       0.00009(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2835
_reflns_number_total             3598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ps5074sup1.cif
_cod_data_source_block           CuPb41
_cod_original_cell_volume        1474.6(10)
_cod_original_formula_sum        'Br Cu2 O6 Pb0.50 Se2'
_cod_database_code               2108343
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pb1 Pb 0.0000 0.01049(2) 0.2500 0.01083(7) Uani 1 2 d S T P
Se1 Se 0.18424(3) 0.02022(4) 0.34453(4) 0.00752(9) Uani 1 1 d . . .
Se2 Se 0.12344(3) -0.56964(4) 0.28080(4) 0.00829(9) Uani 1 1 d . . .
Br1 Br -0.01836(3) -0.25103(5) 0.02374(5) 0.01356(10) Uani 1 1 d . . .
Cu1 Cu 0.17438(3) -0.33100(5) 0.49072(5) 0.00873(12) Uani 1 1 d . . .
Cu2 Cu 0.13466(3) 0.25055(5) 0.59093(5) 0.00843(12) Uani 1 1 d . . .
O1 O 0.1530(2) -0.5642(3) 0.4758(3) 0.0098(6) Uani 1 1 d . . .
O2 O 0.2058(2) -0.1171(3) 0.4829(3) 0.0101(6) Uani 1 1 d . . .
O3 O 0.1871(2) -0.6615(3) 0.2132(3) 0.0108(6) Uani 1 1 d . . .
O4 O 0.1244(2) -0.0707(3) 0.2120(3) 0.0109(6) Uani 1 1 d . . .
O5 O 0.1484(2) -0.3754(3) 0.2729(3) 0.0109(6) Uani 1 1 d . . .
O6 O 0.12201(19) 0.1304(3) 0.4080(3) 0.0097(6) 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
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
O4 Pb1 O4 149.03(13) . 2
O4 Pb1 O6 140.35(9) . 2
O4 Pb1 O6 55.28(9) 2 2
O4 Pb1 O6 55.28(9) . .
O4 Pb1 O6 140.35(9) 2 .
O6 Pb1 O6 135.92(13) 2 .
O4 Pb1 Br1 72.99(6) . .
O4 Pb1 Br1 84.00(7) 2 .
O6 Pb1 Br1 86.62(6) 2 .
O6 Pb1 Br1 128.09(7) . .
O4 Pb1 Br1 84.01(7) . 2
O4 Pb1 Br1 72.99(6) 2 2
O6 Pb1 Br1 128.09(7) 2 2
O6 Pb1 Br1 86.62(6) . 2
Br1 Pb1 Br1 83.96(4) . 2
O4 Se1 O2 104.20(15) . .
O4 Se1 O6 93.11(17) . .
O2 Se1 O6 102.96(15) . .
O3 Se2 O5 101.64(17) . .
O3 Se2 O1 104.67(16) . .
O5 Se2 O1 88.52(14) . .
O3 Se2 Cu1 113.06(12) . .
O5 Se2 Cu1 43.46(9) . .
O1 Se2 Cu1 45.44(9) . .
O2 Cu1 O5 99.73(12) . .
O2 Cu1 O3 94.99(12) . 6_546
O5 Cu1 O3 164.95(13) . 6_546
O2 Cu1 O1 170.32(15) . .
O5 Cu1 O1 74.63(11) . .
O3 Cu1 O1 91.20(11) 6_546 .
O2 Cu1 O2 82.39(13) . 7_546
O5 Cu1 O2 97.48(14) . 7_546
O3 Cu1 O2 87.50(13) 6_546 7_546
O1 Cu1 O2 90.47(13) . 7_546
O2 Cu1 Se2 136.81(9) . .
O5 Cu1 Se2 37.11(8) . .
O3 Cu1 Se2 128.19(9) 6_546 .
O1 Cu1 Se2 37.82(8) . .
O2 Cu1 Se2 98.60(7) 7_546 .
O4 Cu2 O6 93.04(13) 6_556 .
O4 Cu2 O5 88.24(13) 6_556 6_556
O6 Cu2 O5 178.64(14) . 6_556
O4 Cu2 O1 175.35(16) 6_556 1_565
O6 Cu2 O1 88.91(12) . 1_565
O5 Cu2 O1 89.78(12) 6_556 1_565
Se2 O1 Cu2 117.03(16) . 1_545
Se2 O1 Cu1 96.75(13) . .
Cu2 O1 Cu1 144.03(15) 1_545 .
Se1 O2 Cu1 129.78(18) . .
Se1 O2 Cu1 107.96(16) . 7_546
Cu1 O2 Cu1 97.61(13) . 7_546
Se2 O3 Cu1 115.14(18) . 6_545
Se1 O4 Cu2 129.8(2) . 6
Se1 O4 Pb1 108.49(14) . .
Cu2 O4 Pb1 119.15(16) 6 .
Se2 O5 Cu2 124.50(16) . 6
Se2 O5 Cu1 99.44(13) . .
Cu2 O5 Cu1 135.23(15) 6 .
Se1 O6 Cu2 126.6(2) . .
Se1 O6 Pb1 102.54(12) . .
Cu2 O6 Pb1 127.60(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O4 2.599(4) .
Pb1 O4 2.599(4) 2
Pb1 O6 2.731(4) 2
Pb1 O6 2.731(4) .
Pb1 Br1 3.0050(9) .
Pb1 Br1 3.0050(9) 2
Se1 O4 1.696(3) .
Se1 O2 1.710(3) .
Se1 O6 1.713(3) .
Se2 O3 1.673(3) .
Se2 O5 1.734(3) .
Se2 O1 1.751(3) .
Se2 Cu1 2.8354(9) .
Cu1 O2 1.931(3) .
Cu1 O5 1.977(3) .
Cu1 O3 1.981(3) 6_546
Cu1 O1 2.034(3) .
Cu1 O2 2.340(4) 7_546
Cu2 O4 1.917(3) 6_556
Cu2 O6 1.923(3) .
Cu2 O5 1.936(3) 6_556
Cu2 O1 1.963(3) 1_565
O1 Cu2 1.963(3) 1_545
O2 Cu1 2.340(4) 7_546
O3 Cu1 1.981(3) 6_545
O4 Cu2 1.918(3) 6
O5 Cu2 1.937(3) 6

_cod_database_fobs_code 2108343
