#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:46:14 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049211.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_7049211
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Lin, Jun-Fu'
_publ_section_title
;
 Crystal-engineering and luminescence studies of
 1,3,5-tris(3-pyridylethynyl)benzene or
 1,3,5-tris(4-pyridylethynyl)benzene with copper(i) iodides.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4046
_journal_page_last               4057
_journal_paper_doi               10.1039/c8dt04904a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C27 H15 Cu I N3, C6 H6'
_chemical_formula_sum            'C33 H21 Cu I N3'
_chemical_formula_weight         649.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc217h60
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-05 deposited with the CCDC.    2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                107.079(2)
_cell_angle_beta                 98.609(2)
_cell_angle_gamma                98.887(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8980(10)
_cell_length_b                   9.9893(10)
_cell_length_c                   15.3085(15)
_cell_measurement_reflns_used    709
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.42
_cell_volume                     1398.7(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16341
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_min         1.422
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Equant
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.0807
_exptl_crystal_size_mid          0.0727
_exptl_crystal_size_min          0.0683
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5620
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04904a2.cif
_cod_data_source_block           ljf04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for 7049209--7049213.cif.
;
_cod_database_code               7049211
_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'
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
I1 I -0.12440(2) -0.36843(2) 0.09341(2) 0.02377(8) Uani 1 1 d . .
Cu1 Cu 0.08831(4) -0.38326(4) 0.00470(3) 0.02316(10) Uani 1 1 d . .
N1 N 0.2671(3) -0.2721(3) 0.10273(18) 0.0233(6) Uani 1 1 d . .
N2 N 1.0504(3) -0.2726(3) 0.91223(18) 0.0227(6) Uani 1 1 d . .
N3 N 1.5813(3) 0.7914(4) 0.5337(3) 0.0480(9) Uani 1 1 d . .
C1 C 0.2576(3) -0.1953(4) 0.1889(2) 0.0301(8) Uani 1 1 d . .
H1 H 0.1691 -0.1962 0.2026 0.036 Uiso 1 1 calc R U
C2 C 0.3709(3) -0.1154(4) 0.2578(2) 0.0296(7) Uani 1 1 d . .
H2 H 0.3586 -0.0633 0.3163 0.035 Uiso 1 1 calc R U
C3 C 0.5040(3) -0.1134(3) 0.2392(2) 0.0241(7) Uani 1 1 d . .
C4 C 0.5160(3) -0.1918(4) 0.1510(2) 0.0270(7) Uani 1 1 d . .
H4 H 0.6036 -0.1929 0.1359 0.032 Uiso 1 1 calc R U
C5 C 0.3956(3) -0.2689(3) 0.0849(2) 0.0263(7) Uani 1 1 d . .
H5 H 0.4049 -0.3207 0.0256 0.032 Uiso 1 1 calc R U
C6 C 0.6233(3) -0.0322(4) 0.3121(2) 0.0258(7) Uani 1 1 d . .
C7 C 0.7153(3) 0.0344(3) 0.3774(2) 0.0236(7) Uani 1 1 d . .
C8 C 0.8263(3) 0.1039(3) 0.4586(2) 0.0196(6) Uani 1 1 d . .
C9 C 0.8367(3) 0.0442(3) 0.5304(2) 0.0200(6) Uani 1 1 d . .
H9 H 0.7706 -0.0354 0.5267 0.024 Uiso 1 1 calc R U
C10 C 0.9467(3) 0.1045(3) 0.6079(2) 0.0187(6) Uani 1 1 d . .
C11 C 1.0453(3) 0.2247(3) 0.6143(2) 0.0202(6) Uani 1 1 d . .
H11 H 1.1175 0.2657 0.6666 0.024 Uiso 1 1 calc R U
C12 C 1.0350(3) 0.2833(3) 0.5417(2) 0.0199(6) Uani 1 1 d . .
C13 C 0.9251(3) 0.2230(3) 0.4643(2) 0.0204(6) Uani 1 1 d . .
H13 H 0.9178 0.2625 0.4162 0.025 Uiso 1 1 calc R U
C14 C 1.1430(3) 0.3996(3) 0.5432(2) 0.0234(7) Uani 1 1 d . .
C15 C 1.2363(3) 0.4883(3) 0.5403(2) 0.0268(7) Uani 1 1 d . .
C16 C 1.3528(3) 0.5911(3) 0.5377(2) 0.0250(7) Uani 1 1 d . .
C17 C 1.4679(4) 0.6444(4) 0.6108(3) 0.0322(8) Uani 1 1 d . .
H17 H 1.4716 0.6139 0.6628 0.039 Uiso 1 1 calc R U
C18 C 1.5773(4) 0.7436(4) 0.6052(3) 0.0425(10) Uani 1 1 d . .
H18 H 1.6533 0.7792 0.6553 0.051 Uiso 1 1 calc R U
C19 C 1.4713(5) 0.7396(5) 0.4640(3) 0.0475(11) Uani 1 1 d . .
H19 H 1.4716 0.7721 0.4130 0.057 Uiso 1 1 calc R U
C20 C 1.3554(4) 0.6399(4) 0.4619(3) 0.0364(8) Uani 1 1 d . .
H20 H 1.2810 0.6065 0.4108 0.044 Uiso 1 1 calc R U
C21 C 0.9622(3) 0.0330(3) 0.6767(2) 0.0224(6) Uani 1 1 d . .
C22 C 0.9751(3) -0.0346(3) 0.7289(2) 0.0253(7) Uani 1 1 d . .
C23 C 0.9984(3) -0.1151(3) 0.7913(2) 0.0233(7) Uani 1 1 d . .
C24 C 0.9515(4) -0.2634(4) 0.7620(2) 0.0303(8) Uani 1 1 d . .
H24 H 0.9013 -0.3124 0.7015 0.036 Uiso 1 1 calc R U
C25 C 0.9804(4) -0.3362(4) 0.8237(2) 0.0301(8) Uani 1 1 d . .
H25 H 0.9496 -0.4352 0.8028 0.036 Uiso 1 1 calc R U
C26 C 1.0943(4) -0.1302(4) 0.9397(2) 0.0296(7) Uani 1 1 d . .
H26 H 1.1430 -0.0837 1.0009 0.036 Uiso 1 1 calc R U
C27 C 1.0716(4) -0.0487(4) 0.8825(2) 0.0299(8) Uani 1 1 d . .
H27 H 1.1051 0.0499 0.9049 0.036 Uiso 1 1 calc R U
C28 C 0.5934(5) 0.6172(5) 0.8682(3) 0.0498(11) Uani 1 1 d . .
H28 H 0.6530 0.5555 0.8739 0.060 Uiso 1 1 calc R U
C29 C 0.4527(5) 0.5634(5) 0.8344(3) 0.0488(11) Uani 1 1 d . .
H29 H 0.4166 0.4656 0.8173 0.059 Uiso 1 1 calc R U
C30 C 0.3656(5) 0.6561(6) 0.8260(3) 0.0520(12) Uani 1 1 d . .
H30 H 0.2700 0.6206 0.8038 0.062 Uiso 1 1 calc R U
C31 C 0.4187(5) 0.8000(5) 0.8503(3) 0.0515(11) Uani 1 1 d . .
H31 H 0.3596 0.8619 0.8440 0.062 Uiso 1 1 calc R U
C32 C 0.5588(5) 0.8521(5) 0.8839(4) 0.0544(12) Uani 1 1 d . .
H32 H 0.5950 0.9499 0.9004 0.065 Uiso 1 1 calc R U
C33 C 0.6464(5) 0.7618(5) 0.8935(3) 0.0556(12) Uani 1 1 d . .
H33 H 0.7416 0.7981 0.9170 0.067 Uiso 1 1 calc R U
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'
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'
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
Cu1 I1 Cu1 60.117(15) 2_545 .
N1 Cu1 N2 108.76(10) . 1_454
N1 Cu1 I1 110.28(8) . 2_545
N2 Cu1 I1 106.30(8) 1_454 2_545
N1 Cu1 Cu1 129.45(8) . 2_545
N2 Cu1 Cu1 121.60(8) 1_454 2_545
I1 Cu1 Cu1 61.191(16) 2_545 2_545
N1 Cu1 I1 106.90(8) . .
N2 Cu1 I1 104.17(7) 1_454 .
I1 Cu1 I1 119.883(15) 2_545 .
Cu1 Cu1 I1 58.692(16) 2_545 .
C5 N1 C1 116.8(3) . .
C5 N1 Cu1 123.3(2) . .
C1 N1 Cu1 119.8(2) . .
C26 N2 C25 116.6(3) . .
C26 N2 Cu1 120.3(2) . 1_656
C25 N2 Cu1 123.1(2) . 1_656
C18 N3 C19 116.3(3) . .
N1 C1 C2 123.8(3) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119.1(3) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 118.0(3) . .
C4 C3 C6 122.8(3) . .
C2 C3 C6 119.2(3) . .
C3 C4 C5 119.1(3) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 123.1(3) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C7 C6 C3 174.7(3) . .
C6 C7 C8 175.1(3) . .
C13 C8 C9 120.2(3) . .
C13 C8 C7 121.6(3) . .
C9 C8 C7 118.1(3) . .
C8 C9 C10 119.7(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 120.4(3) . .
C11 C10 C21 121.0(3) . .
C9 C10 C21 118.4(3) . .
C10 C11 C12 119.6(3) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 119.9(3) . .
C13 C12 C14 119.6(3) . .
C11 C12 C14 120.4(3) . .
C8 C13 C12 120.2(3) . .
C8 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C15 C14 C12 175.2(4) . .
C14 C15 C16 177.4(4) . .
C17 C16 C20 117.4(3) . .
C17 C16 C15 121.0(3) . .
C20 C16 C15 121.6(3) . .
C18 C17 C16 118.9(4) . .
C18 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
N3 C18 C17 124.5(4) . .
N3 C18 H18 117.7 . .
C17 C18 H18 117.7 . .
N3 C19 C20 124.3(4) . .
N3 C19 H19 117.9 . .
C20 C19 H19 117.9 . .
C16 C20 C19 118.6(4) . .
C16 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C22 C21 C10 175.4(3) . .
C21 C22 C23 177.0(3) . .
C27 C23 C24 117.4(3) . .
C27 C23 C22 121.2(3) . .
C24 C23 C22 121.4(3) . .
C25 C24 C23 119.2(3) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
N2 C25 C24 123.7(3) . .
N2 C25 H25 118.1 . .
C24 C25 H25 118.1 . .
N2 C26 C27 123.7(3) . .
N2 C26 H26 118.1 . .
C27 C26 H26 118.1 . .
C26 C27 C23 119.4(3) . .
C26 C27 H27 120.3 . .
C23 C27 H27 120.3 . .
C29 C28 C33 120.3(4) . .
C29 C28 H28 119.9 . .
C33 C28 H28 119.9 . .
C28 C29 C30 119.2(4) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C31 C30 C29 120.5(4) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C32 C31 C30 119.7(4) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C33 120.5(4) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 C28 119.8(4) . .
C32 C33 H33 120.1 . .
C28 C33 H33 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6042(5) 2_545
I1 Cu1 2.6708(5) .
Cu1 N1 2.058(3) .
Cu1 N2 2.063(3) 1_454
Cu1 I1 2.6042(5) 2_545
Cu1 Cu1 2.6428(8) 2_545
N1 C5 1.338(4) .
N1 C1 1.342(4) .
N2 C26 1.338(4) .
N2 C25 1.341(4) .
N2 Cu1 2.063(3) 1_656
N3 C18 1.319(5) .
N3 C19 1.321(6) .
C1 C2 1.372(4) .
C1 H1 0.9300 .
C2 C3 1.388(5) .
C2 H2 0.9300 .
C3 C4 1.381(5) .
C3 C6 1.441(4) .
C4 C5 1.391(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.192(4) .
C7 C8 1.443(4) .
C8 C13 1.391(4) .
C8 C9 1.393(4) .
C9 C10 1.395(4) .
C9 H9 0.9300 .
C10 C11 1.394(4) .
C10 C21 1.440(4) .
C11 C12 1.399(4) .
C11 H11 0.9300 .
C12 C13 1.394(4) .
C12 C14 1.444(4) .
C13 H13 0.9300 .
C14 C15 1.192(4) .
C15 C16 1.434(4) .
C16 C17 1.384(5) .
C16 C20 1.386(5) .
C17 C18 1.382(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.389(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.193(4) .
C22 C23 1.433(4) .
C23 C27 1.386(5) .
C23 C24 1.395(5) .
C24 C25 1.375(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.376(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.373(6) .
C28 C33 1.374(6) .
C28 H28 0.9300 .
C29 C30 1.378(6) .
C29 H29 0.9300 .
C30 C31 1.369(7) .
C30 H30 0.9300 .
C31 C32 1.366(6) .
C31 H31 0.9300 .
C32 C33 1.367(6) .
C32 H32 0.9300 .
C33 H33 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
C5 N1 C1 C2 0.1(5) .
Cu1 N1 C1 C2 -178.4(3) .
N1 C1 C2 C3 -0.6(5) .
C1 C2 C3 C4 0.6(5) .
C1 C2 C3 C6 -178.6(3) .
C2 C3 C4 C5 -0.1(5) .
C6 C3 C4 C5 179.1(3) .
C1 N1 C5 C4 0.5(5) .
Cu1 N1 C5 C4 178.9(2) .
C3 C4 C5 N1 -0.5(5) .
C13 C8 C9 C10 0.0(4) .
C7 C8 C9 C10 176.9(3) .
C8 C9 C10 C11 0.6(4) .
C8 C9 C10 C21 -174.3(3) .
C9 C10 C11 C12 -1.2(4) .
C21 C10 C11 C12 173.6(3) .
C10 C11 C12 C13 1.2(4) .
C10 C11 C12 C14 -174.4(3) .
C9 C8 C13 C12 0.0(4) .
C7 C8 C13 C12 -176.8(3) .
C11 C12 C13 C8 -0.6(4) .
C14 C12 C13 C8 175.0(3) .
C20 C16 C17 C18 0.9(5) .
C15 C16 C17 C18 -179.7(3) .
C19 N3 C18 C17 0.5(6) .
C16 C17 C18 N3 -0.8(6) .
C18 N3 C19 C20 -0.3(6) .
C17 C16 C20 C19 -0.8(5) .
C15 C16 C20 C19 179.9(4) .
N3 C19 C20 C16 0.5(6) .
C27 C23 C24 C25 -0.5(5) .
C22 C23 C24 C25 177.9(3) .
C26 N2 C25 C24 -0.7(5) .
Cu1 N2 C25 C24 178.4(3) 1_656
C23 C24 C25 N2 1.0(6) .
C25 N2 C26 C27 -0.1(5) .
Cu1 N2 C26 C27 -179.2(3) 1_656
N2 C26 C27 C23 0.5(6) .
C24 C23 C27 C26 -0.2(5) .
C22 C23 C27 C26 -178.6(3) .
C33 C28 C29 C30 0.1(7) .
C28 C29 C30 C31 0.6(7) .
C29 C30 C31 C32 -0.7(7) .
C30 C31 C32 C33 0.0(8) .
C31 C32 C33 C28 0.7(8) .
C29 C28 C33 C32 -0.8(7) .
