#------------------------------------------------------------------------------
#$Date: 2017-03-04 04:07:35 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/54/4345446.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_4345446
loop_
_publ_author_name
'Zeng, Chao'
'Wang, Nan'
'Peng, Tai'
'Wang, Suning'
_publ_section_title
;
 Copper(I) Complexes Bearing 1,2-Phenyl-Bridged P(∧)N,
 P(∧)N(∧)P, and N(∧)P(∧)N Chelate Ligands:
 Structures and Phosphorescence.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1616
_journal_page_last               1625
_journal_paper_doi               10.1021/acs.inorgchem.6b02721
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C48 H38 Cl6 Cu2 I2 N2 P2'
_chemical_formula_weight         1298.32
_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                78.6570(10)
_cell_angle_beta                 76.5300(10)
_cell_angle_gamma                67.4590(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9390(10)
_cell_length_b                   11.4283(12)
_cell_length_c                   12.3569(13)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.25
_cell_volume                     1251.6(2)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            13846
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.503
_exptl_absorpt_correction_T_max  0.8851
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0193
_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)+(0.0260P)²+0.6700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                5108
_reflns_number_total             5432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02721_si_003.cif
_cod_data_source_block           nan1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345446
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 0.63056(2) 0.95064(2) 0.424281(18) 0.02624(6) Uani 1 1 d .
I1 I 0.447036(12) 0.828772(11) 0.498502(10) 0.02684(4) Uani 1 1 d .
P1 P 0.74155(5) 0.95658(4) 0.24499(4) 0.02214(9) Uani 1 1 d .
N1 N 0.84691(16) 0.83293(15) 0.46222(13) 0.0264(3) Uani 1 1 d .
Cl1 Cl 0.52173(7) 0.54836(6) 0.34232(5) 0.04995(14) Uani 1 1 d .
Cl2 Cl 0.32511(7) 0.47076(7) 0.25964(6) 0.05819(17) Uani 1 1 d .
Cl3 Cl 0.60750(8) 0.45658(7) 0.12514(5) 0.06022(17) Uani 1 1 d .
C1 C 0.8538(2) 0.72621(19) 0.53263(17) 0.0319(4) Uani 1 1 d .
H1A H 0.7635 0.7143 0.5682 0.038 Uiso 1 1 calc R
C2 C 0.9851(2) 0.6319(2) 0.55668(18) 0.0384(5) Uani 1 1 d .
H2A H 0.9846 0.5585 0.6083 0.046 Uiso 1 1 calc R
C3 C 1.1159(2) 0.6481(2) 0.50354(19) 0.0416(5) Uani 1 1 d .
H3A H 1.2080 0.5853 0.5174 0.050 Uiso 1 1 calc R
C4 C 1.1115(2) 0.7567(2) 0.42977(18) 0.0360(4) Uani 1 1 d .
H4A H 1.2009 0.7687 0.3920 0.043 Uiso 1 1 calc R
C5 C 0.97557(19) 0.84906(18) 0.41060(15) 0.0265(4) Uani 1 1 d .
C6 C 0.9729(2) 0.96768(18) 0.33300(15) 0.0269(4) Uani 1 1 d .
C7 C 0.8794(2) 1.02351(18) 0.25193(15) 0.0258(4) Uani 1 1 d .
C8 C 0.8888(2) 1.13276(19) 0.18232(16) 0.0326(4) Uani 1 1 d .
H8A H 0.8249 1.1715 0.1288 0.039 Uiso 1 1 calc R
C9 C 0.9908(3) 1.1864(2) 0.18997(19) 0.0409(5) Uani 1 1 d .
H9A H 0.9965 1.2607 0.1415 0.049 Uiso 1 1 calc R
C10 C 1.0826(3) 1.1313(2) 0.26786(19) 0.0417(5) Uani 1 1 d .
H10A H 1.1523 1.1672 0.2730 0.050 Uiso 1 1 calc R
C11 C 1.0738(2) 1.0236(2) 0.33877(17) 0.0344(4) Uani 1 1 d .
H11A H 1.1375 0.9868 0.3926 0.041 Uiso 1 1 calc R
C12 C 0.85755(19) 0.80260(17) 0.19535(14) 0.0248(4) Uani 1 1 d .
C13 C 0.9989(2) 0.7801(2) 0.13214(16) 0.0346(4) Uani 1 1 d .
H13A H 1.0391 0.8461 0.1142 0.042 Uiso 1 1 calc R
C14 C 1.0813(2) 0.6619(2) 0.09523(18) 0.0434(5) Uani 1 1 d .
H14A H 1.1777 0.6471 0.0524 0.052 Uiso 1 1 calc R
C15 C 1.0229(3) 0.5655(2) 0.1208(2) 0.0456(6) Uani 1 1 d .
H15A H 1.0787 0.4852 0.0942 0.055 Uiso 1 1 calc R
C16 C 0.8839(3) 0.5857(2) 0.1850(2) 0.0454(5) Uani 1 1 d .
H16A H 0.8446 0.5191 0.2034 0.054 Uiso 1 1 calc R
C17 C 0.8016(2) 0.70409(19) 0.22257(18) 0.0347(4) Uani 1 1 d .
H17A H 0.7063 0.7177 0.2672 0.042 Uiso 1 1 calc R
C18 C 0.6537(2) 1.04972(17) 0.12617(15) 0.0268(4) Uani 1 1 d .
C19 C 0.5140(2) 1.1413(2) 0.15025(19) 0.0408(5) Uani 1 1 d .
H19A H 0.4695 1.1545 0.2258 0.049 Uiso 1 1 calc R
C20 C 0.4393(3) 1.2136(3) 0.0636(2) 0.0573(7) Uani 1 1 d .
H20A H 0.3442 1.2768 0.0804 0.069 Uiso 1 1 calc R
C21 C 0.5016(3) 1.1946(2) -0.0458(2) 0.0506(6) Uani 1 1 d .
H21A H 0.4496 1.2445 -0.1044 0.061 Uiso 1 1 calc R
C22 C 0.6392(3) 1.1031(2) -0.0708(2) 0.0509(6) Uani 1 1 d .
H22A H 0.6820 1.0893 -0.1465 0.061 Uiso 1 1 calc R
C23 C 0.7154(3) 1.0309(2) 0.01504(17) 0.0415(5) Uani 1 1 d .
H23A H 0.8106 0.9681 -0.0024 0.050 Uiso 1 1 calc R
C24 C 0.5105(2) 0.4413(2) 0.26228(17) 0.0363(4) Uani 1 1 d .
H24A H 0.5556 0.3522 0.2981 0.044 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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 '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 Cu1 P1 86.05(4) . .
N1 Cu1 I1 110.17(4) . .
P1 Cu1 I1 120.824(15) . .
N1 Cu1 I1 107.92(4) . 2_676
P1 Cu1 I1 111.796(15) . 2_676
I1 Cu1 I1 115.482(10) . 2_676
N1 Cu1 Cu1 127.66(4) . 2_676
P1 Cu1 Cu1 145.772(18) . 2_676
I1 Cu1 Cu1 58.399(10) . 2_676
I1 Cu1 Cu1 57.082(8) 2_676 2_676
Cu1 I1 Cu1 64.518(10) . 2_676
C18 P1 C12 104.06(8) . .
C18 P1 C7 105.52(8) . .
C12 P1 C7 102.06(8) . .
C18 P1 Cu1 125.78(6) . .
C12 P1 Cu1 116.21(6) . .
C7 P1 Cu1 100.07(6) . .
C1 N1 C5 118.04(16) . .
C1 N1 Cu1 115.73(12) . .
C5 N1 Cu1 125.63(13) . .
N1 C1 C2 123.86(19) . .
C3 C2 C1 118.0(2) . .
C2 C3 C4 119.06(18) . .
C3 C4 C5 120.10(19) . .
N1 C5 C4 120.89(18) . .
N1 C5 C6 119.80(16) . .
C4 C5 C6 119.30(17) . .
C11 C6 C7 118.46(18) . .
C11 C6 C5 117.34(17) . .
C7 C6 C5 124.16(16) . .
C8 C7 C6 119.19(17) . .
C8 C7 P1 120.94(14) . .
C6 C7 P1 119.78(14) . .
C7 C8 C9 121.05(19) . .
C10 C9 C8 119.7(2) . .
C9 C10 C11 120.19(19) . .
C10 C11 C6 121.43(19) . .
C17 C12 C13 118.97(18) . .
C17 C12 P1 118.17(14) . .
C13 C12 P1 122.86(15) . .
C14 C13 C12 120.4(2) . .
C15 C14 C13 120.0(2) . .
C16 C15 C14 120.3(2) . .
C15 C16 C17 119.7(2) . .
C12 C17 C16 120.6(2) . .
C19 C18 C23 118.90(18) . .
C19 C18 P1 116.96(15) . .
C23 C18 P1 124.09(15) . .
C18 C19 C20 119.9(2) . .
C21 C20 C19 120.7(2) . .
C20 C21 C22 120.0(2) . .
C21 C22 C23 119.9(2) . .
C22 C23 C18 120.7(2) . .
Cl2 C24 Cl3 110.10(12) . .
Cl2 C24 Cl1 109.76(12) . .
Cl3 C24 Cl1 110.60(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.1580(15) .
Cu1 P1 2.2337(5) .
Cu1 I1 2.6027(3) .
Cu1 I1 2.6407(4) 2_676
Cu1 Cu1 2.7988(5) 2_676
I1 Cu1 2.6407(3) 2_676
P1 C18 1.8222(18) .
P1 C12 1.8280(18) .
P1 C7 1.8315(18) .
N1 C1 1.340(2) .
N1 C5 1.353(2) .
Cl1 C24 1.766(2) .
Cl2 C24 1.748(2) .
Cl3 C24 1.756(2) .
C1 C2 1.389(3) .
C2 C3 1.377(3) .
C3 C4 1.381(3) .
C4 C5 1.397(3) .
C5 C6 1.494(3) .
C6 C11 1.400(3) .
C6 C7 1.415(3) .
C7 C8 1.392(3) .
C8 C9 1.399(3) .
C9 C10 1.373(3) .
C10 C11 1.383(3) .
C12 C17 1.391(3) .
C12 C13 1.393(3) .
C13 C14 1.386(3) .
C14 C15 1.384(4) .
C15 C16 1.382(3) .
C16 C17 1.391(3) .
C18 C19 1.389(3) .
C18 C23 1.389(3) .
C19 C20 1.390(3) .
C20 C21 1.372(4) .
C21 C22 1.376(4) .
C22 C23 1.389(3) .
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
N1 Cu1 I1 Cu1 122.56(4) . 2_676
P1 Cu1 I1 Cu1 -139.76(2) . 2_676
I1 Cu1 I1 Cu1 0.0 2_676 2_676
N1 Cu1 P1 C18 -175.29(8) . .
I1 Cu1 P1 C18 73.53(8) . .
I1 Cu1 P1 C18 -67.56(8) 2_676 .
Cu1 Cu1 P1 C18 -4.48(9) 2_676 .
N1 Cu1 P1 C12 51.20(8) . .
I1 Cu1 P1 C12 -59.98(7) . .
I1 Cu1 P1 C12 158.93(6) 2_676 .
Cu1 Cu1 P1 C12 -137.99(7) 2_676 .
N1 Cu1 P1 C7 -57.70(7) . .
I1 Cu1 P1 C7 -168.88(6) . .
I1 Cu1 P1 C7 50.02(6) 2_676 .
Cu1 Cu1 P1 C7 113.11(7) 2_676 .
P1 Cu1 N1 C1 -132.21(13) . .
I1 Cu1 N1 C1 -10.76(14) . .
I1 Cu1 N1 C1 116.15(13) 2_676 .
Cu1 Cu1 N1 C1 54.31(15) 2_676 .
P1 Cu1 N1 C5 38.66(14) . .
I1 Cu1 N1 C5 160.12(13) . .
I1 Cu1 N1 C5 -72.98(14) 2_676 .
Cu1 Cu1 N1 C5 -134.82(13) 2_676 .
C5 N1 C1 C2 0.8(3) . .
Cu1 N1 C1 C2 172.36(16) . .
N1 C1 C2 C3 -1.2(3) . .
C1 C2 C3 C4 0.5(3) . .
C2 C3 C4 C5 0.6(3) . .
C1 N1 C5 C4 0.4(3) . .
Cu1 N1 C5 C4 -170.32(14) . .
C1 N1 C5 C6 -178.93(16) . .
Cu1 N1 C5 C6 10.4(2) . .
C3 C4 C5 N1 -1.0(3) . .
C3 C4 C5 C6 178.26(18) . .
N1 C5 C6 C11 138.90(18) . .
C4 C5 C6 C11 -40.4(2) . .
N1 C5 C6 C7 -43.6(2) . .
C4 C5 C6 C7 137.11(19) . .
C11 C6 C7 C8 -1.1(3) . .
C5 C6 C7 C8 -178.59(17) . .
C11 C6 C7 P1 -177.84(14) . .
C5 C6 C7 P1 4.7(2) . .
C18 P1 C7 C8 6.36(18) . .
C12 P1 C7 C8 114.86(16) . .
Cu1 P1 C7 C8 -125.37(15) . .
C18 P1 C7 C6 -176.96(14) . .
C12 P1 C7 C6 -68.46(15) . .
Cu1 P1 C7 C6 51.31(15) . .
C6 C7 C8 C9 1.2(3) . .
P1 C7 C8 C9 177.91(16) . .
C7 C8 C9 C10 -0.5(3) . .
C8 C9 C10 C11 -0.3(3) . .
C9 C10 C11 C6 0.4(3) . .
C7 C6 C11 C10 0.3(3) . .
C5 C6 C11 C10 177.98(18) . .
C18 P1 C12 C17 -96.59(16) . .
C7 P1 C12 C17 153.79(15) . .
Cu1 P1 C12 C17 46.06(16) . .
C18 P1 C12 C13 83.62(17) . .
C7 P1 C12 C13 -25.99(17) . .
Cu1 P1 C12 C13 -133.72(14) . .
C17 C12 C13 C14 1.2(3) . .
P1 C12 C13 C14 -179.03(16) . .
C12 C13 C14 C15 0.2(3) . .
C13 C14 C15 C16 -1.3(3) . .
C14 C15 C16 C17 0.9(4) . .
C13 C12 C17 C16 -1.6(3) . .
P1 C12 C17 C16 178.63(16) . .
C15 C16 C17 C12 0.5(3) . .
C12 P1 C18 C19 149.83(16) . .
C7 P1 C18 C19 -103.13(17) . .
Cu1 P1 C18 C19 11.95(19) . .
C12 P1 C18 C23 -27.5(2) . .
C7 P1 C18 C23 79.51(19) . .
Cu1 P1 C18 C23 -165.41(15) . .
C23 C18 C19 C20 -1.0(3) . .
P1 C18 C19 C20 -178.5(2) . .
C18 C19 C20 C21 0.7(4) . .
C19 C20 C21 C22 0.1(4) . .
C20 C21 C22 C23 -0.6(4) . .
C21 C22 C23 C18 0.3(4) . .
C19 C18 C23 C22 0.5(3) . .
P1 C18 C23 C22 177.78(19) . .
