#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/51/7035195.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_7035195
loop_
_publ_author_name
'Kang, Liju'
'Chen, Jin'
'Teng, Teng'
'Chen, Xu-Lin'
'Yu, Rongmin'
'Lu, Can-Zhong'
_publ_section_title
;
 Experimental and theoretical studies of highly emissive dinuclear Cu(i)
 halide complexes with delayed fluorescence.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11649
_journal_page_last               11659
_journal_paper_doi               10.1039/c5dt01292a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C64 H56 Br2 Cu2 P4'
_chemical_formula_weight         1235.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.437(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6495(8)
_cell_length_b                   10.3582(3)
_cell_length_c                   28.0646(10)
_cell_measurement_reflns_used    8811
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4130
_cell_measurement_theta_min      4.7940
_cell_volume                     5352.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17959
_diffrn_reflns_theta_full        76.09
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_min         4.80
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.174
_exptl_absorpt_correction_T_max  0.5204
_exptl_absorpt_correction_T_min  0.4218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+20.9952P] where P='
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                4919
_reflns_number_total             5428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01292a2.cif
_cod_data_source_block           xl
_cod_depositor_comments
'Adding full bibliography for 7035194--7035196.cif.'
_cod_original_cell_volume        5352.5(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035195
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 0.401290(14) 0.70012(3) 0.207106(10) 0.01959(9) Uani 1 1 d .
Cu1 Cu 0.52216(2) 0.64723(4) 0.203709(14) 0.01708(11) Uani 1 1 d .
P2 P 0.55489(3) 0.73139(6) 0.13844(2) 0.01483(14) Uani 1 1 d .
P1 P 0.53654(3) 0.44859(6) 0.17505(2) 0.01569(14) Uani 1 1 d .
C12 C 0.46797(14) 0.6331(3) 0.04290(10) 0.0189(5) Uani 1 1 d .
H12A H 0.5076 0.5769 0.0462 0.023 Uiso 1 1 calc R
C2 C 0.66938(16) 0.9110(3) 0.16597(12) 0.0262(6) Uani 1 1 d .
C21 C 0.56680(14) 0.3063(3) 0.21526(10) 0.0177(5) Uani 1 1 d .
C7 C 0.47463(14) 0.7269(3) 0.08018(10) 0.0169(5) Uani 1 1 d .
C28 C 0.61090(14) 0.4783(2) 0.15089(9) 0.0161(5) Uani 1 1 d .
C27 C 0.61465(13) 0.6018(3) 0.13080(9) 0.0160(5) Uani 1 1 d .
C20 C 0.47837(16) 0.3100(3) 0.08217(11) 0.0228(6) Uani 1 1 d .
H20A H 0.5269 0.2857 0.0868 0.027 Uiso 1 1 calc R
C14 C 0.42311(16) 0.9224(3) 0.11157(11) 0.0244(6) Uani 1 1 d .
H14A H 0.4707 0.9190 0.1388 0.037 Uiso 1 1 calc R
H14B H 0.3848 0.9147 0.1263 0.037 Uiso 1 1 calc R
H14C H 0.4179 1.0049 0.0935 0.037 Uiso 1 1 calc R
C1 C 0.60464(15) 0.8737(3) 0.12895(11) 0.0226(6) Uani 1 1 d .
C22 C 0.54614(16) 0.1808(3) 0.19884(11) 0.0240(6) Uani 1 1 d .
H22A H 0.5138 0.1658 0.1652 0.029 Uiso 1 1 calc R
C32 C 0.66854(14) 0.6266(3) 0.10994(10) 0.0186(5) Uani 1 1 d .
H32A H 0.6700 0.7081 0.0948 0.022 Uiso 1 1 calc R
C26 C 0.61269(15) 0.3275(3) 0.26524(10) 0.0210(5) Uani 1 1 d .
H26A H 0.6252 0.4132 0.2772 0.025 Uiso 1 1 calc R
C29 C 0.66312(14) 0.3857(3) 0.15227(10) 0.0193(5) Uani 1 1 d .
H29A H 0.6610 0.3028 0.1662 0.023 Uiso 1 1 calc R
C31 C 0.71980(14) 0.5331(3) 0.11130(10) 0.0204(5) Uani 1 1 d .
H31A H 0.7561 0.5509 0.0970 0.024 Uiso 1 1 calc R
C15 C 0.46425(14) 0.3891(3) 0.11828(10) 0.0184(5) Uani 1 1 d .
C16 C 0.39271(15) 0.4256(3) 0.11046(10) 0.0234(6) Uani 1 1 d .
H16A H 0.3825 0.4802 0.1343 0.028 Uiso 1 1 calc R
C11 C 0.40422(15) 0.6211(3) 0.00119(10) 0.0234(6) Uani 1 1 d .
H11A H 0.4003 0.5574 -0.0240 0.028 Uiso 1 1 calc R
C30 C 0.71833(15) 0.4137(3) 0.13344(10) 0.0206(5) Uani 1 1 d .
H30A H 0.7548 0.3513 0.1357 0.025 Uiso 1 1 calc R
C23 C 0.57288(17) 0.0771(3) 0.23183(11) 0.0264(6) Uani 1 1 d .
H23A H 0.5583 -0.0084 0.2206 0.032 Uiso 1 1 calc R
C18 C 0.35070(17) 0.3038(3) 0.03253(11) 0.0309(7) Uani 1 1 d .
H18A H 0.3120 0.2748 0.0034 0.037 Uiso 1 1 calc R
C10 C 0.34644(16) 0.7027(3) -0.00343(11) 0.0275(6) Uani 1 1 d .
H10A H 0.3021 0.6934 -0.0313 0.033 Uiso 1 1 calc R
C9 C 0.35346(16) 0.7983(3) 0.03276(11) 0.0254(6) Uani 1 1 d .
H9A H 0.3140 0.8554 0.0287 0.030 Uiso 1 1 calc R
C5 C 0.62003(19) 1.0375(3) 0.07124(13) 0.0330(7) Uani 1 1 d .
H5A H 0.6031 1.0813 0.0395 0.040 Uiso 1 1 calc R
C24 C 0.62039(16) 0.0980(3) 0.28078(11) 0.0250(6) Uani 1 1 d .
H24A H 0.6395 0.0270 0.3028 0.030 Uiso 1 1 calc R
C8 C 0.41672(15) 0.8127(3) 0.07481(10) 0.0204(5) Uani 1 1 d .
C25 C 0.64013(16) 0.2235(3) 0.29768(11) 0.0248(6) Uani 1 1 d .
H25A H 0.6724 0.2382 0.3314 0.030 Uiso 1 1 calc R
C13 C 0.69823(18) 0.8450(3) 0.21649(12) 0.0314(7) Uani 1 1 d .
H13A H 0.6641 0.7777 0.2182 0.047 Uiso 1 1 calc R
H13B H 0.7040 0.9083 0.2436 0.047 Uiso 1 1 calc R
H13C H 0.7454 0.8059 0.2207 0.047 Uiso 1 1 calc R
C17 C 0.33625(16) 0.3821(3) 0.06770(11) 0.0295(7) Uani 1 1 d .
H17A H 0.2876 0.4064 0.0627 0.035 Uiso 1 1 calc R
C3 C 0.70977(17) 1.0122(3) 0.15504(13) 0.0310(7) Uani 1 1 d .
H3A H 0.7540 1.0393 0.1802 0.037 Uiso 1 1 calc R
C19 C 0.42191(17) 0.2672(3) 0.03970(11) 0.0274(6) Uani 1 1 d .
H19A H 0.4317 0.2130 0.0156 0.033 Uiso 1 1 calc R
C4 C 0.68576(19) 1.0721(3) 0.10826(13) 0.0339(7) Uani 1 1 d .
H4A H 0.7145 1.1380 0.1012 0.041 Uiso 1 1 calc R
C6 C 0.57973(18) 0.9388(3) 0.08123(12) 0.0289(6) Uani 1 1 d .
H6A H 0.5350 0.9141 0.0561 0.035 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 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
Cu1 Br1 Cu1 74.848(16) . 2_655
Cu1 Br1 Br1 40.464(10) . 2_655
Cu1 Br1 Br1 40.109(10) 2_655 2_655
P1 Cu1 P2 87.56(3) . .
P1 Cu1 Br1 117.15(2) . .
P2 Cu1 Br1 118.92(2) . .
P1 Cu1 Br1 116.80(2) . 2_655
P2 Cu1 Br1 118.40(2) . 2_655
Br1 Cu1 Br1 99.428(16) . 2_655
P1 Cu1 Cu1 114.573(18) . 2_655
P2 Cu1 Cu1 157.852(18) . 2_655
Br1 Cu1 Cu1 52.850(13) . 2_655
Br1 Cu1 Cu1 52.302(13) 2_655 2_655
C7 P2 C1 103.08(13) . .
C7 P2 C27 105.21(12) . .
C1 P2 C27 100.04(12) . .
C7 P2 Cu1 107.83(8) . .
C1 P2 Cu1 136.52(10) . .
C27 P2 Cu1 100.50(8) . .
C21 P1 C15 104.61(12) . .
C21 P1 C28 103.51(12) . .
C15 P1 C28 102.13(11) . .
C21 P1 Cu1 124.67(9) . .
C15 P1 Cu1 117.39(9) . .
C28 P1 Cu1 101.13(8) . .
C11 C12 C7 120.9(3) . .
C1 C2 C3 118.8(3) . .
C1 C2 C13 121.8(3) . .
C3 C2 C13 119.3(3) . .
C22 C21 C26 119.5(2) . .
C22 C21 P1 123.7(2) . .
C26 C21 P1 116.8(2) . .
C12 C7 C8 119.8(2) . .
C12 C7 P2 120.7(2) . .
C8 C7 P2 119.4(2) . .
C29 C28 C27 119.6(2) . .
C29 C28 P1 123.1(2) . .
C27 C28 P1 117.26(19) . .
C32 C27 C28 119.1(2) . .
C32 C27 P2 121.3(2) . .
C28 C27 P2 119.30(19) . .
C19 C20 C15 120.4(3) . .
C2 C1 C6 119.8(3) . .
C2 C1 P2 120.6(2) . .
C6 C1 P2 119.3(2) . .
C21 C22 C23 120.0(3) . .
C31 C32 C27 120.5(3) . .
C25 C26 C21 120.2(3) . .
C30 C29 C28 120.6(3) . .
C30 C31 C32 120.4(2) . .
C16 C15 C20 119.1(2) . .
C16 C15 P1 118.5(2) . .
C20 C15 P1 122.4(2) . .
C17 C16 C15 120.2(3) . .
C10 C11 C12 119.5(3) . .
C31 C30 C29 119.7(3) . .
C24 C23 C22 120.4(3) . .
C17 C18 C19 120.2(3) . .
C11 C10 C9 119.8(3) . .
C10 C9 C8 121.8(3) . .
C6 C5 C4 119.2(3) . .
C23 C24 C25 119.8(3) . .
C9 C8 C7 118.2(3) . .
C9 C8 C14 119.8(3) . .
C7 C8 C14 122.0(2) . .
C26 C25 C24 120.1(3) . .
C18 C17 C16 120.3(3) . .
C4 C3 C2 120.7(3) . .
C20 C19 C18 119.9(3) . .
C3 C4 C5 121.0(3) . .
C5 C6 C1 120.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.4715(5) .
Br1 Cu1 2.4896(5) 2_655
Br1 Br1 3.7845(6) 2_655
Cu1 P1 2.2624(7) .
Cu1 P2 2.3134(7) .
Cu1 Br1 2.4896(5) 2_655
Cu1 Cu1 3.0150(7) 2_655
P2 C7 1.834(3) .
P2 C1 1.839(3) .
P2 C27 1.844(3) .
P1 C21 1.826(3) .
P1 C15 1.832(3) .
P1 C28 1.839(3) .
C12 C11 1.390(4) .
C12 C7 1.400(4) .
C2 C1 1.387(4) .
C2 C3 1.412(4) .
C2 C13 1.496(4) .
C21 C22 1.391(4) .
C21 C26 1.395(4) .
C7 C8 1.409(4) .
C28 C29 1.395(4) .
C28 C27 1.411(4) .
C27 C32 1.401(4) .
C20 C19 1.388(4) .
C20 C15 1.404(4) .
C14 C8 1.511(4) .
C1 C6 1.425(4) .
C22 C23 1.396(4) .
C32 C31 1.388(4) .
C26 C25 1.392(4) .
C29 C30 1.393(4) .
C31 C30 1.389(4) .
C15 C16 1.397(4) .
C16 C17 1.394(4) .
C11 C10 1.385(4) .
C23 C24 1.382(4) .
C18 C17 1.381(5) .
C18 C19 1.395(5) .
C10 C9 1.391(4) .
C9 C8 1.391(4) .
C5 C6 1.381(4) .
C5 C4 1.392(5) .
C24 C25 1.392(4) .
C3 C4 1.378(5) .
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_3
_geom_torsion_site_symmetry_4
Br1 Cu1 Cu1 Br1 -147.70(3) 2_655 2_655
