#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/32/8103246.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_8103246
loop_
_publ_author_name
'Man-Hua Wu'
'Rong Wang'
'Zhong-Feng Li'
'Ye-Lan Xiao'
'Qiong-Hua Jin'
'Cun-Lin Zhang'
_publ_section_title
;
 Crystal structure of
 bis[(triphenylphospine-?P)(3-amino-5,6-dimethyl-1,2,4-triazine-?N2)(?-bromo)copper(I)],
 [CuBr(C5H8N4)(PC18H15)]2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              555
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C46 H46 Br2 Cu2 N8 P2'
_chemical_formula_weight         1059.75
_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                95.6540(10)
_cell_angle_beta                 107.957(2)
_cell_angle_gamma                113.1600(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8813(8)
_cell_length_b                   10.0739(9)
_cell_length_c                   13.6497(12)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.349
_cell_volume                     1150.25(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6028
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  0.4188
_exptl_absorpt_correction_T_min  0.3818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0234(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0342
_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)+(0.0374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                2859
_reflns_number_total             3989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3588.cff
_cod_data_source_block           100820c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103246
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
Cu1 Cu 0.66730(5) 0.60978(5) 0.61220(4) 0.04150(17) Uani 1 1 d .
Br1 Br 0.36644(4) 0.48421(4) 0.57679(3) 0.04027(15) Uani 1 1 d .
N1 N 0.9059(3) 0.9090(3) 0.6408(2) 0.0413(8) Uani 1 1 d .
N2 N 0.7464(3) 0.8327(3) 0.6096(2) 0.0356(7) Uani 1 1 d .
N3 N 0.7159(3) 1.0362(3) 0.5470(2) 0.0384(8) Uani 1 1 d .
N4 N 0.5009(3) 0.8255(3) 0.5363(3) 0.0532(10) Uani 1 1 d .
H4A H 0.4587 0.7376 0.5457 0.064 Uiso 1 1 calc R
H4B H 0.4416 0.8660 0.5079 0.064 Uiso 1 1 calc R
P1 P 0.80259(11) 0.56954(10) 0.75912(8) 0.0340(2) Uani 1 1 d .
C1 C 0.6568(4) 0.8983(4) 0.5656(3) 0.0339(9) Uani 1 1 d .
C2 C 0.8704(4) 1.1085(4) 0.5777(3) 0.0385(9) Uani 1 1 d .
C3 C 0.9694(4) 1.0435(4) 0.6266(3) 0.0379(9) Uani 1 1 d .
C4 C 0.9396(5) 1.2605(4) 0.5585(4) 0.0626(13) Uani 1 1 d .
H4C H 0.9917 1.2591 0.5098 0.094 Uiso 1 1 calc R
H4D H 1.0153 1.3315 0.6247 0.094 Uiso 1 1 calc R
H4E H 0.8561 1.2883 0.5288 0.094 Uiso 1 1 calc R
C5 C 1.1458(4) 1.1198(4) 0.6618(3) 0.0589(12) Uani 1 1 d .
H5A H 1.1888 1.0546 0.6892 0.088 Uiso 1 1 calc R
H5B H 1.1884 1.2092 0.7165 0.088 Uiso 1 1 calc R
H5C H 1.1739 1.1447 0.6024 0.088 Uiso 1 1 calc R
C6 C 0.7784(4) 0.6516(4) 0.8741(3) 0.0367(9) Uani 1 1 d .
C7 C 0.7278(5) 0.5757(5) 0.9443(3) 0.0560(12) Uani 1 1 d .
H7 H 0.7067 0.4760 0.9359 0.067 Uiso 1 1 calc R
C8 C 0.7077(6) 0.6460(6) 1.0272(4) 0.0736(14) Uani 1 1 d .
H8 H 0.6728 0.5930 1.0737 0.088 Uiso 1 1 calc R
C9 C 0.7385(6) 0.7924(6) 1.0412(4) 0.0703(14) Uani 1 1 d .
H9 H 0.7239 0.8391 1.0967 0.084 Uiso 1 1 calc R
C10 C 0.7912(6) 0.8700(5) 0.9729(4) 0.0648(13) Uani 1 1 d .
H10 H 0.8147 0.9705 0.9831 0.078 Uiso 1 1 calc R
C11 C 0.8096(5) 0.8008(4) 0.8894(3) 0.0513(11) Uani 1 1 d .
H11 H 0.8433 0.8542 0.8427 0.062 Uiso 1 1 calc R
C12 C 0.7557(4) 0.3779(3) 0.7699(3) 0.0343(9) Uani 1 1 d .
C13 C 0.5977(5) 0.2746(4) 0.7312(3) 0.0499(11) Uani 1 1 d .
H13 H 0.5190 0.3029 0.6997 0.060 Uiso 1 1 calc R
C14 C 0.5556(5) 0.1286(4) 0.7392(4) 0.0588(13) Uani 1 1 d .
H14 H 0.4487 0.0604 0.7145 0.071 Uiso 1 1 calc R
C15 C 0.6701(5) 0.0844(4) 0.7830(3) 0.0537(12) Uani 1 1 d .
H15 H 0.6412 -0.0136 0.7880 0.064 Uiso 1 1 calc R
C16 C 0.8270(5) 0.1846(4) 0.8195(3) 0.0471(11) Uani 1 1 d .
H16 H 0.9049 0.1542 0.8486 0.057 Uiso 1 1 calc R
C17 C 0.8710(4) 0.3316(4) 0.8135(3) 0.0417(10) Uani 1 1 d .
H17 H 0.9781 0.3992 0.8388 0.050 Uiso 1 1 calc R
C18 C 1.0181(4) 0.6560(4) 0.7973(3) 0.0355(9) Uani 1 1 d .
C19 C 1.1247(5) 0.7110(4) 0.9019(3) 0.0490(10) Uani 1 1 d .
H19 H 1.0871 0.7096 0.9566 0.059 Uiso 1 1 calc R
C20 C 1.2863(5) 0.7680(5) 0.9260(4) 0.0678(14) Uani 1 1 d .
H20 H 1.3570 0.8062 0.9966 0.081 Uiso 1 1 calc R
C21 C 1.3418(5) 0.7685(6) 0.8473(5) 0.0752(15) Uani 1 1 d .
H21 H 1.4507 0.8059 0.8641 0.090 Uiso 1 1 calc R
C22 C 1.2382(6) 0.7137(5) 0.7417(4) 0.0723(14) Uani 1 1 d .
H22 H 1.2773 0.7137 0.6878 0.087 Uiso 1 1 calc R
C23 C 1.0761(5) 0.6588(4) 0.7169(3) 0.0512(11) Uani 1 1 d .
H23 H 1.0062 0.6238 0.6461 0.061 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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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
N2 Cu1 P1 114.51(8) . .
N2 Cu1 Br1 95.73(9) . 2_666
P1 Cu1 Br1 127.83(3) . 2_666
N2 Cu1 Br1 111.22(8) . .
P1 Cu1 Br1 110.10(3) . .
Br1 Cu1 Br1 95.409(19) 2_666 .
Cu1 Br1 Cu1 84.591(19) 2_666 .
C3 N1 N2 120.1(3) . .
C1 N2 N1 118.3(3) . .
C1 N2 Cu1 126.8(2) . .
N1 N2 Cu1 114.0(2) . .
C2 N3 C1 116.7(3) . .
C1 N4 H4A 120.0 . .
C1 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C18 P1 C6 103.03(17) . .
C18 P1 C12 102.98(16) . .
C6 P1 C12 103.16(17) . .
C18 P1 Cu1 115.43(12) . .
C6 P1 Cu1 110.58(11) . .
C12 P1 Cu1 119.74(11) . .
N4 C1 N2 118.8(3) . .
N4 C1 N3 117.1(3) . .
N2 C1 N3 124.1(3) . .
N3 C2 C3 120.7(3) . .
N3 C2 C4 118.1(3) . .
C3 C2 C4 121.1(3) . .
N1 C3 C2 120.0(3) . .
N1 C3 C5 116.9(3) . .
C2 C3 C5 123.0(3) . .
C2 C4 H4C 109.5 . .
C2 C4 H4D 109.5 . .
H4C C4 H4D 109.5 . .
C2 C4 H4E 109.5 . .
H4C C4 H4E 109.5 . .
H4D C4 H4E 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C11 118.1(4) . .
C7 C6 P1 124.9(3) . .
C11 C6 P1 117.0(3) . .
C6 C7 C8 120.8(4) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 120.6(5) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 119.3(4) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C9 C10 C11 120.6(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C6 120.6(4) . .
C10 C11 H11 119.7 . .
C6 C11 H11 119.7 . .
C13 C12 C17 118.7(3) . .
C13 C12 P1 118.1(3) . .
C17 C12 P1 123.3(3) . .
C12 C13 C14 120.4(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 120.4(4) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 119.8(4) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 120.4(4) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C12 C17 C16 120.2(4) . .
C12 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C23 C18 C19 118.9(4) . .
C23 C18 P1 117.7(3) . .
C19 C18 P1 123.3(3) . .
C20 C19 C18 120.7(4) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C21 C20 C19 120.1(4) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.7(4) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C21 C22 C23 119.6(5) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C18 C23 C22 120.1(4) . .
C18 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.075(3) .
Cu1 P1 2.2150(10) .
Cu1 Br1 2.5303(7) 2_666
Cu1 Br1 2.5898(6) .
Br1 Cu1 2.5303(7) 2_666
N1 C3 1.313(4) .
N1 N2 1.351(4) .
N2 C1 1.339(4) .
N3 C2 1.307(4) .
N3 C1 1.362(4) .
N4 C1 1.322(4) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
P1 C18 1.826(4) .
P1 C6 1.826(4) .
P1 C12 1.832(3) .
C2 C3 1.420(5) .
C2 C4 1.499(5) .
C3 C5 1.489(5) .
C4 H4C 0.9600 .
C4 H4D 0.9600 .
C4 H4E 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.375(5) .
C6 C11 1.390(5) .
C7 C8 1.382(6) .
C7 H7 0.9300 .
C8 C9 1.364(6) .
C8 H8 0.9300 .
C9 C10 1.369(6) .
C9 H9 0.9300 .
C10 C11 1.375(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.380(5) .
C12 C17 1.387(5) .
C13 C14 1.387(5) .
C13 H13 0.9300 .
C14 C15 1.367(5) .
C14 H14 0.9300 .
C15 C16 1.365(5) .
C15 H15 0.9300 .
C16 C17 1.388(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.383(5) .
C18 C19 1.384(5) .
C19 C20 1.381(6) .
C19 H19 0.9300 .
C20 C21 1.348(7) .
C20 H20 0.9300 .
C21 C22 1.385(7) .
C21 H21 0.9300 .
C22 C23 1.385(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Cu1 Br1 Cu1 98.29(9) . 2_666
P1 Cu1 Br1 Cu1 -133.68(4) . 2_666
Br1 Cu1 Br1 Cu1 0.0 2_666 2_666
C3 N1 N2 C1 -0.7(5) . .
C3 N1 N2 Cu1 169.0(3) . .
P1 Cu1 N2 C1 -144.9(3) . .
Br1 Cu1 N2 C1 78.8(3) 2_666 .
Br1 Cu1 N2 C1 -19.3(3) . .
P1 Cu1 N2 N1 46.4(3) . .
Br1 Cu1 N2 N1 -89.9(2) 2_666 .
Br1 Cu1 N2 N1 172.0(2) . .
N2 Cu1 P1 C18 -52.07(16) . .
Br1 Cu1 P1 C18 67.46(14) 2_666 .
Br1 Cu1 P1 C18 -178.26(13) . .
N2 Cu1 P1 C6 64.36(16) . .
Br1 Cu1 P1 C6 -176.12(12) 2_666 .
Br1 Cu1 P1 C6 -61.83(13) . .
N2 Cu1 P1 C12 -176.00(17) . .
Br1 Cu1 P1 C12 -56.47(15) 2_666 .
Br1 Cu1 P1 C12 57.81(15) . .
N1 N2 C1 N4 -178.9(3) . .
Cu1 N2 C1 N4 12.8(5) . .
N1 N2 C1 N3 2.1(5) . .
Cu1 N2 C1 N3 -166.1(3) . .
C2 N3 C1 N4 178.9(3) . .
C2 N3 C1 N2 -2.1(6) . .
C1 N3 C2 C3 0.7(5) . .
C1 N3 C2 C4 179.9(4) . .
N2 N1 C3 C2 -0.5(6) . .
N2 N1 C3 C5 -179.2(3) . .
N3 C2 C3 N1 0.5(6) . .
C4 C2 C3 N1 -178.7(4) . .
N3 C2 C3 C5 179.1(4) . .
C4 C2 C3 C5 0.0(6) . .
C18 P1 C6 C7 -110.1(3) . .
C12 P1 C6 C7 -3.2(4) . .
Cu1 P1 C6 C7 126.0(3) . .
C18 P1 C6 C11 71.8(3) . .
C12 P1 C6 C11 178.7(3) . .
Cu1 P1 C6 C11 -52.1(3) . .
C11 C6 C7 C8 0.4(6) . .
P1 C6 C7 C8 -177.7(3) . .
C6 C7 C8 C9 -0.3(7) . .
C7 C8 C9 C10 -0.6(8) . .
C8 C9 C10 C11 1.4(7) . .
C9 C10 C11 C6 -1.4(7) . .
C7 C6 C11 C10 0.5(6) . .
P1 C6 C11 C10 178.7(3) . .
C18 P1 C12 C13 -170.6(3) . .
C6 P1 C12 C13 82.5(3) . .
Cu1 P1 C12 C13 -40.9(4) . .
C18 P1 C12 C17 8.4(4) . .
C6 P1 C12 C17 -98.5(3) . .
Cu1 P1 C12 C17 138.2(3) . .
C17 C12 C13 C14 2.1(6) . .
P1 C12 C13 C14 -178.8(3) . .
C12 C13 C14 C15 -1.6(7) . .
C13 C14 C15 C16 0.2(7) . .
C14 C15 C16 C17 0.7(7) . .
C13 C12 C17 C16 -1.2(6) . .
P1 C12 C17 C16 179.8(3) . .
C15 C16 C17 C12 -0.2(6) . .
C6 P1 C18 C23 -158.5(3) . .
C12 P1 C18 C23 94.4(3) . .
Cu1 P1 C18 C23 -37.9(3) . .
C6 P1 C18 C19 25.0(3) . .
C12 P1 C18 C19 -82.0(3) . .
Cu1 P1 C18 C19 145.6(3) . .
C23 C18 C19 C20 0.1(6) . .
P1 C18 C19 C20 176.5(3) . .
C18 C19 C20 C21 -1.0(7) . .
C19 C20 C21 C22 0.8(8) . .
C20 C21 C22 C23 0.4(8) . .
C19 C18 C23 C22 1.1(6) . .
P1 C18 C23 C22 -175.5(3) . .
C21 C22 C23 C18 -1.4(7) . .
