#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212723.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_7212723
loop_
_publ_author_name
'Costa, José Sánchez'
'Castro, Adriana Gonzalez'
'Pievo, Roberta'
'Roubeau, Olivier'
'Modec, Barbara'
'Kozlevčar, Bojan'
'Teat, Simon J.'
'Gamez, Patrick'
'Reedijk, Jan'
_publ_section_title
;
 Proficiency of the electron-deficient 1,3,5-triazine ring to generate
 anion--π and lone pair--π interactions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3057
_journal_paper_doi               10.1039/c004478d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C29 H26 Br2 Cl Cu N7 S2'
_chemical_formula_sum            'C29 H26 Br2 Cl Cu N7 S2'
_chemical_formula_weight         795.50
_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                94.36(3)
_cell_angle_beta                 102.67(3)
_cell_angle_gamma                95.74(3)
_cell_formula_units_Z            2
_cell_length_a                   11.469(2)
_cell_length_b                   11.969(2)
_cell_length_c                   13.097(3)
_cell_measurement_reflns_used    32554
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     1736.4(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       CCD
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13493
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                4664
_reflns_number_total             6984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004478d.txt
_cod_data_source_block           test2
_cod_original_cell_volume        1736.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212723
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 0.49794(4) 0.41729(4) 0.28490(4) 0.02414(13) Uani 1 1 d .
Br1 Br 0.38452(4) 0.45871(4) 0.11473(3) 0.03163(13) Uani 1 1 d .
Br2 Br 0.60635(4) 0.38364(4) 0.45795(3) 0.02998(12) Uani 1 1 d .
S37 S 0.92436(11) 0.34556(11) 0.07102(9) 0.0402(3) Uani 1 1 d .
S21 S 0.46908(11) -0.09638(10) 0.10558(9) 0.0373(3) Uani 1 1 d .
Cl1 Cl 0.89305(11) 0.09278(11) 0.43325(10) 0.0480(3) Uani 1 1 d .
N26 N 0.6097(3) 0.5575(3) 0.2867(3) 0.0260(8) Uani 1 1 d .
N4 N 0.6312(3) 0.2663(3) 0.2269(2) 0.0235(7) Uani 1 1 d .
N10 N 0.3557(3) 0.3100(3) 0.2945(3) 0.0258(8) Uani 1 1 d .
N2 N 0.6785(3) 0.1084(3) 0.3255(3) 0.0278(8) Uani 1 1 d .
N7 N 0.4859(3) 0.1180(3) 0.2314(3) 0.0253(7) Uani 1 1 d .
N6 N 0.8340(3) 0.2559(3) 0.3205(3) 0.0293(8) Uani 1 1 d .
C3 C 0.6015(4) 0.1668(3) 0.2614(3) 0.0246(9) Uani 1 1 d .
C25 C 0.6837(4) 0.5730(3) 0.2201(3) 0.0271(9) Uani 1 1 d .
C5 C 0.7480(4) 0.3057(3) 0.2575(3) 0.0263(9) Uani 1 1 d .
C9 C 0.3101(4) 0.2171(3) 0.2275(3) 0.0289(10) Uani 1 1 d .
N23 N 0.7859(3) 0.4038(3) 0.2226(3) 0.0254(8) Uani 1 1 d .
C31 C 0.9108(4) 0.4540(4) 0.2554(3) 0.0299(10) Uani 1 1 d .
C15 C 0.4421(4) 0.0233(3) 0.2800(3) 0.0264(9) Uani 1 1 d .
C20 C 0.4210(4) -0.0833(4) 0.2243(3) 0.0302(10) Uani 1 1 d .
C1 C 0.7886(4) 0.1607(4) 0.3496(3) 0.0294(10) Uani 1 1 d .
C36 C 0.9840(4) 0.4390(4) 0.1847(3) 0.0315(10) Uani 1 1 d .
C30 C 0.7416(4) 0.6797(4) 0.2141(4) 0.0371(11) Uani 1 1 d .
H30A H 0.7919 0.6895 0.1659 0.045 Uiso 1 1 calc R
C27 C 0.5958(4) 0.6470(4) 0.3492(3) 0.0334(10) Uani 1 1 d .
H27A H 0.5454 0.6364 0.3973 0.040 Uiso 1 1 calc R
C8 C 0.3916(4) 0.1707(4) 0.1632(3) 0.0291(9) Uani 1 1 d .
H8A H 0.3441 0.1140 0.1064 0.035 Uiso 1 1 calc R
H8B H 0.4289 0.2324 0.1303 0.035 Uiso 1 1 calc R
C19 C 0.3646(4) -0.1716(4) 0.2672(3) 0.0362(11) Uani 1 1 d .
H19A H 0.3479 -0.2452 0.2307 0.043 Uiso 1 1 calc R
C35 C 1.1005(4) 0.4975(4) 0.2111(4) 0.0366(11) Uani 1 1 d .
H35A H 1.1529 0.4897 0.1646 0.044 Uiso 1 1 calc R
C16 C 0.4134(4) 0.0422(4) 0.3762(3) 0.0324(10) Uani 1 1 d .
H16A H 0.4310 0.1153 0.4136 0.039 Uiso 1 1 calc R
C32 C 0.9508(4) 0.5222(4) 0.3502(4) 0.0349(11) Uani 1 1 d .
H32A H 0.8993 0.5304 0.3974 0.042 Uiso 1 1 calc R
C17 C 0.3587(4) -0.0462(4) 0.4179(4) 0.0381(11) Uani 1 1 d .
H17A H 0.3387 -0.0343 0.4842 0.046 Uiso 1 1 calc R
C14 C 0.1963(4) 0.1614(4) 0.2242(4) 0.0407(12) Uani 1 1 d .
H14A H 0.1650 0.0972 0.1751 0.049 Uiso 1 1 calc R
C11 C 0.2907(4) 0.3456(4) 0.3615(4) 0.0330(10) Uani 1 1 d .
H11A H 0.3233 0.4097 0.4105 0.040 Uiso 1 1 calc R
C24 C 0.7048(4) 0.4700(3) 0.1562(3) 0.0265(9) Uani 1 1 d .
H24A H 0.6271 0.4231 0.1255 0.032 Uiso 1 1 calc R
H24B H 0.7406 0.4934 0.0977 0.032 Uiso 1 1 calc R
C33 C 1.0662(4) 0.5775(4) 0.3744(4) 0.0407(12) Uani 1 1 d .
H33A H 1.0957 0.6235 0.4391 0.049 Uiso 1 1 calc R
C34 C 1.1389(4) 0.5652(4) 0.3033(4) 0.0408(12) Uani 1 1 d .
H34A H 1.2176 0.6052 0.3194 0.049 Uiso 1 1 calc R
C13 C 0.1297(4) 0.1991(4) 0.2913(4) 0.0466(13) Uani 1 1 d .
H13A H 0.0520 0.1618 0.2892 0.056 Uiso 1 1 calc R
C28 C 0.6522(5) 0.7546(4) 0.3464(4) 0.0424(12) Uani 1 1 d .
H28A H 0.6398 0.8162 0.3913 0.051 Uiso 1 1 calc R
C12 C 0.1768(4) 0.2918(4) 0.3619(4) 0.0457(13) Uani 1 1 d .
H12A H 0.1328 0.3189 0.4103 0.055 Uiso 1 1 calc R
C29 C 0.7256(5) 0.7709(4) 0.2786(4) 0.0439(12) Uani 1 1 d .
H29A H 0.7652 0.8438 0.2758 0.053 Uiso 1 1 calc R
C38 C 1.0488(5) 0.3426(5) 0.0079(4) 0.0478(13) Uani 1 1 d .
H38A H 1.0242 0.2919 -0.0574 0.072 Uiso 1 1 calc R
H38B H 1.1165 0.3154 0.0550 0.072 Uiso 1 1 calc R
H38C H 1.0734 0.4189 -0.0081 0.072 Uiso 1 1 calc R
C22 C 0.4250(5) -0.2441(4) 0.0602(4) 0.0505(14) Uani 1 1 d .
H22A H 0.4480 -0.2610 -0.0065 0.076 Uiso 1 1 calc R
H22B H 0.3376 -0.2613 0.0499 0.076 Uiso 1 1 calc R
H22C H 0.4654 -0.2902 0.1127 0.076 Uiso 1 1 calc R
C18 C 0.3334(4) -0.1520(4) 0.3621(4) 0.0382(11) Uani 1 1 d .
H18A H 0.2938 -0.2122 0.3898 0.046 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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N26 Cu1 N10 163.26(14)
N26 Cu1 Br2 91.38(10)
N10 Cu1 Br2 91.55(10)
N26 Cu1 Br1 87.85(10)
N10 Cu1 Br1 88.41(10)
Br2 Cu1 Br1 177.15(3)
C36 S37 C38 103.1(2)
C20 S21 C22 102.6(2)
C27 N26 C25 118.3(4)
C27 N26 Cu1 115.7(3)
C25 N26 Cu1 125.2(3)
C5 N4 C3 114.5(3)
C11 N10 C9 118.2(4)
C11 N10 Cu1 115.7(3)
C9 N10 Cu1 125.0(3)
C1 N2 C3 111.6(3)
C3 N7 C15 122.0(3)
C3 N7 C8 122.3(3)
C15 N7 C8 114.7(3)
C1 N6 C5 111.6(3)
N4 C3 N7 118.9(4)
N4 C3 N2 125.6(4)
N7 C3 N2 115.5(3)
N26 C25 C30 121.1(4)
N26 C25 C24 117.4(3)
C30 C25 C24 121.4(4)
N4 C5 N23 118.0(4)
N4 C5 N6 125.8(4)
N23 C5 N6 116.1(4)
N10 C9 C14 121.3(4)
N10 C9 C8 116.9(3)
C14 C9 C8 121.6(4)
C5 N23 C31 121.2(3)
C5 N23 C24 123.3(3)
C31 N23 C24 115.3(3)
C36 C31 C32 122.2(4)
C36 C31 N23 117.4(4)
C32 C31 N23 120.2(4)
C16 C15 C20 121.9(4)
C16 C15 N7 119.1(4)
C20 C15 N7 118.7(4)
C15 C20 C19 117.8(4)
C15 C20 S21 117.0(3)
C19 C20 S21 125.2(4)
N2 C1 N6 130.8(4)
N2 C1 Cl1 114.7(3)
N6 C1 Cl1 114.5(3)
C31 C36 C35 117.5(4)
C31 C36 S37 117.3(3)
C35 C36 S37 125.1(4)
C29 C30 C25 119.7(4)
C29 C30 H30A 120.1
C25 C30 H30A 120.1
N26 C27 C28 122.6(4)
N26 C27 H27A 118.7
C28 C27 H27A 118.7
N7 C8 C9 109.5(3)
N7 C8 H8A 109.8
C9 C8 H8A 109.8
N7 C8 H8B 109.8
C9 C8 H8B 109.8
H8A C8 H8B 108.2
C18 C19 C20 120.1(4)
C18 C19 H19A 119.9
C20 C19 H19A 119.9
C34 C35 C36 120.2(4)
C34 C35 H35A 119.9
C36 C35 H35A 119.9
C15 C16 C17 119.5(4)
C15 C16 H16A 120.3
C17 C16 H16A 120.3
C33 C32 C31 118.9(5)
C33 C32 H32A 120.6
C31 C32 H32A 120.6
C18 C17 C16 119.5(4)
C18 C17 H17A 120.3
C16 C17 H17A 120.3
C13 C14 C9 120.2(5)
C13 C14 H14A 119.9
C9 C14 H14A 119.9
N10 C11 C12 122.4(4)
N10 C11 H11A 118.8
C12 C11 H11A 118.8
N23 C24 C25 110.2(3)
N23 C24 H24A 109.6
C25 C24 H24A 109.6
N23 C24 H24B 109.6
C25 C24 H24B 109.6
H24A C24 H24B 108.1
C32 C33 C34 119.4(4)
C32 C33 H33A 120.3
C34 C33 H33A 120.3
C35 C34 C33 121.8(4)
C35 C34 H34A 119.1
C33 C34 H34A 119.1
C14 C13 C12 119.0(4)
C14 C13 H13A 120.5
C12 C13 H13A 120.5
C29 C28 C27 119.4(4)
C29 C28 H28A 120.3
C27 C28 H28A 120.3
C13 C12 C11 118.8(5)
C13 C12 H12A 120.6
C11 C12 H12A 120.6
C28 C29 C30 118.9(4)
C28 C29 H29A 120.5
C30 C29 H29A 120.5
S37 C38 H38A 109.5
S37 C38 H38B 109.5
H38A C38 H38B 109.5
S37 C38 H38C 109.5
H38A C38 H38C 109.5
H38B C38 H38C 109.5
S21 C22 H22A 109.5
S21 C22 H22B 109.5
H22A C22 H22B 109.5
S21 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
C19 C18 C17 121.1(4)
C19 C18 H18A 119.4
C17 C18 H18A 119.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 N26 2.002(3)
Cu1 N10 2.005(3)
Cu1 Br2 2.4183(9)
Cu1 Br1 2.4352(10)
S37 C36 1.756(5)
S37 C38 1.801(5)
S21 C20 1.761(4)
S21 C22 1.807(5)
Cl1 C1 1.747(4)
N26 C27 1.343(6)
N26 C25 1.354(5)
N4 C5 1.336(5)
N4 C3 1.344(5)
N10 C11 1.342(5)
N10 C9 1.346(5)
N2 C1 1.312(5)
N2 C3 1.364(5)
N7 C3 1.355(5)
N7 C15 1.441(5)
N7 C8 1.471(5)
N6 C1 1.322(5)
N6 C5 1.359(5)
C25 C30 1.396(6)
C25 C24 1.507(6)
C5 N23 1.357(5)
C9 C14 1.395(6)
C9 C8 1.506(6)
N23 C31 1.455(5)
N23 C24 1.466(5)
C31 C36 1.392(6)
C31 C32 1.393(6)
C15 C16 1.380(6)
C15 C20 1.392(6)
C20 C19 1.402(6)
C36 C35 1.403(6)
C30 C29 1.380(7)
C30 H30A 0.9500
C27 C28 1.388(6)
C27 H27A 0.9500
C8 H8A 0.9900
C8 H8B 0.9900
C19 C18 1.378(6)
C19 H19A 0.9500
C35 C34 1.363(7)
C35 H35A 0.9500
C16 C17 1.384(6)
C16 H16A 0.9500
C32 C33 1.378(6)
C32 H32A 0.9500
C17 C18 1.384(7)
C17 H17A 0.9500
C14 C13 1.364(7)
C14 H14A 0.9500
C11 C12 1.400(6)
C11 H11A 0.9500
C24 H24A 0.9900
C24 H24B 0.9900
C33 C34 1.388(7)
C33 H33A 0.9500
C34 H34A 0.9500
C13 C12 1.372(7)
C13 H13A 0.9500
C28 C29 1.363(7)
C28 H28A 0.9500
C12 H12A 0.9500
C29 H29A 0.9500
C38 H38A 0.9800
C38 H38B 0.9800
C38 H38C 0.9800
C22 H22A 0.9800
C22 H22B 0.9800
C22 H22C 0.9800
C18 H18A 0.9500
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 255.8 5.8
