#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:06:10 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703058.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_7703058
loop_
_publ_author_name
'Wells, Taylor C.'
'Streep, Michaela E.'
'Martucci, Abigail L.'
'Nicholas, Aaron D.'
'Pike, Robert D.'
_publ_section_title
;
 Alkyl pyridinium iodocyanocuprate(i) chains
 (RPy)₂[Cu₂I₃(CN)]: insight into
 structural, electronic and spectroscopic properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1492
_journal_page_last               1500
_journal_paper_doi               10.1039/c9dt04340c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C8 H12 N), C Cu2 I3 N'
_chemical_formula_sum            'C17 H24 Cu2 I3 N3'
_chemical_formula_weight         778.17
_chemical_name_systematic
'N-Propylpyridinium catena-mu2-cyanotri-mu2-iododicopper(I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2019-11-07 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8148(14)
_cell_length_b                   14.4485(19)
_cell_length_c                   14.7668(19)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.39
_cell_volume                     2255.9(5)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34376
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.320
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    5.997
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0147P)²+1.3252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3879
_reflns_number_total             4557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04340c2.cif
_cod_data_source_block           mo_RDP697_0m_a
_cod_depositor_comments
'Adding full bibliography for 7703057--7703060.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703058
_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.
;
_shelx_estimated_absorpt_t_min   0.142
_shelx_estimated_absorpt_t_max   0.750
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.63981(2) 0.62228(2) 0.28073(2) 0.01374(5) Uani 1 1 d . . . . .
I2 I 0.25631(2) 0.54063(2) 0.21044(2) 0.01457(5) Uani 1 1 d . . . . .
I3 I 0.54057(2) 0.33501(2) 0.24916(2) 0.01483(5) Uani 1 1 d . . . . .
Cu1 Cu 0.49202(4) 0.50588(3) 0.16736(2) 0.01865(9) Uani 1 1 d . . . . .
Cu2 Cu 0.46383(4) 0.48611(3) 0.32875(2) 0.01907(9) Uani 1 1 d . . . . .
N1A N 0.4894(3) 0.49545(19) 0.46010(17) 0.0139(6) Uani 0.5 1 d . . P A 1
C1A C 0.4965(3) 0.50177(19) 0.03826(18) 0.0156(6) Uani 0.5 1 d . . P B 1
N1B N 0.4965(3) 0.50177(19) 0.03826(18) 0.0156(6) Uani 0.5 1 d . . P B 2
C1B C 0.4894(3) 0.49545(19) 0.46010(17) 0.0139(6) Uani 0.5 1 d . . P A 2
N2 N -0.0268(2) 0.31084(16) 0.49352(16) 0.0128(5) Uani 1 1 d . . . C 2
C2 C -0.1277(3) 0.3380(2) 0.4294(2) 0.0197(7) Uani 1 1 d . . . C 2
H2 H -0.1495 0.3060 0.3721 0.024 Uiso 1 1 calc R U . C 2
C3 C -0.1994(3) 0.4120(2) 0.4463(2) 0.0234(8) Uani 1 1 d . . . C 2
H3 H -0.2697 0.4320 0.4005 0.028 Uiso 1 1 calc R U . C 2
C4 C -0.1682(3) 0.4573(2) 0.5309(2) 0.0228(7) Uani 1 1 d . . . C 2
H4 H -0.2189 0.5070 0.5445 0.027 Uiso 1 1 calc R U . C 2
C5 C -0.0637(3) 0.4296(2) 0.5947(2) 0.0189(7) Uani 1 1 d . . . C 2
H5 H -0.0404 0.4612 0.6522 0.023 Uiso 1 1 calc R U . C 2
C6 C 0.0077(3) 0.3556(2) 0.5755(2) 0.0155(7) Uani 1 1 d . . . C 2
H6 H 0.0804 0.3363 0.6195 0.019 Uiso 1 1 calc R U . C 2
C7 C 0.0503(3) 0.2294(2) 0.4766(2) 0.0191(7) Uani 1 1 d . . . C 2
H7A H 0.0010 0.1921 0.4252 0.023 Uiso 1 1 calc R U . C 2
H7AB H 0.0679 0.1901 0.5327 0.023 Uiso 1 1 calc R U . C 2
C8 C 0.1742(3) 0.2578(2) 0.4525(2) 0.0204(7) Uani 1 1 d . . . C 2
H8A H 0.2267 0.2018 0.4515 0.024 Uiso 1 1 calc R U . C 2
H8AB H 0.2200 0.2991 0.5017 0.024 Uiso 1 1 calc R U . C 2
C9 C 0.1593(3) 0.3071(2) 0.3595(2) 0.0242(8) Uani 1 1 d . . . C 2
H9A H 0.2429 0.3237 0.3488 0.036 Uiso 1 1 calc R U . C 2
H9AB H 0.1087 0.3633 0.3601 0.036 Uiso 1 1 calc R U . C 2
H9AC H 0.1167 0.2659 0.3099 0.036 Uiso 1 1 calc R U . C 2
N3 N 0.6307(2) 0.14185(17) 0.45983(17) 0.0156(6) Uani 1 1 d . . . D 2
C10 C 0.7237(3) 0.1523(2) 0.5356(2) 0.0215(7) Uani 1 1 d . . . D 2
H10 H 0.7964 0.1137 0.5441 0.026 Uiso 1 1 calc R U . D 2
C11 C 0.7143(3) 0.2181(2) 0.6005(2) 0.0225(7) Uani 1 1 d . . . D 2
H11 H 0.7800 0.2249 0.6539 0.027 Uiso 1 1 calc R U . D 2
C12 C 0.6097(3) 0.2743(2) 0.5881(2) 0.0200(7) Uani 1 1 d . . . D 2
H12 H 0.6028 0.3208 0.6322 0.024 Uiso 1 1 calc R U . D 2
C13 C 0.5146(3) 0.2620(2) 0.5104(2) 0.0195(7) Uani 1 1 d . . . D 2
H13 H 0.4412 0.2999 0.5010 0.023 Uiso 1 1 calc R U . D 2
C14 C 0.5264(3) 0.1952(2) 0.4470(2) 0.0176(7) Uani 1 1 d . . . D 2
H14 H 0.4607 0.1865 0.3938 0.021 Uiso 1 1 calc R U . D 2
C15 C 0.6442(4) 0.0707(2) 0.3890(2) 0.0291(9) Uani 1 1 d . . . D 2
H15A H 0.7322 0.0718 0.3797 0.035 Uiso 1 1 calc R U . D 2
H15B H 0.5876 0.0871 0.3294 0.035 Uiso 1 1 calc R U . D 2
C16 C 0.6133(3) -0.0254(2) 0.4156(2) 0.0199(7) Uani 1 1 d . . . D 2
H16A H 0.5248 -0.0275 0.4237 0.024 Uiso 1 1 calc R U . D 2
H16B H 0.6693 -0.0423 0.4753 0.024 Uiso 1 1 calc R U . D 2
C17 C 0.6307(3) -0.0942(2) 0.3413(2) 0.0282(8) Uani 1 1 d . . . D 2
H17A H 0.6166 -0.1571 0.3618 0.042 Uiso 1 1 calc R U . D 2
H17B H 0.7169 -0.0892 0.3306 0.042 Uiso 1 1 calc R U . D 2
H17C H 0.5699 -0.0807 0.2837 0.042 Uiso 1 1 calc R U . D 2
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
Cu1 I1 Cu2 52.511(13) .
Cu2 I2 Cu1 54.029(14) .
Cu2 I3 Cu1 54.252(14) .
N1B Cu1 Cu2 169.96(8) .
C1A Cu1 Cu2 169.96(8) .
N1B Cu1 I1 120.55(8) .
C1A Cu1 I1 120.55(8) .
Cu2 Cu1 I1 69.321(15) .
N1B Cu1 I3 111.50(8) .
C1A Cu1 I3 111.50(8) .
Cu2 Cu1 I3 61.674(13) .
I1 Cu1 I3 104.914(16) .
N1B Cu1 I2 116.47(8) .
C1A Cu1 I2 116.47(8) .
Cu2 Cu1 I2 60.066(13) .
I1 Cu1 I2 101.492(15) .
I3 Cu1 I2 99.214(13) .
C1B Cu2 Cu1 161.52(9) .
N1A Cu2 Cu1 161.52(9) .
C1B Cu2 I2 124.75(8) .
N1A Cu2 I2 124.75(8) .
Cu1 Cu2 I2 65.905(15) .
C1B Cu2 I3 120.64(8) .
N1A Cu2 I3 120.64(8) .
Cu1 Cu2 I3 64.074(14) .
I2 Cu2 I3 104.398(15) .
C1B Cu2 I1 103.67(8) .
N1A Cu2 I1 103.67(8) .
Cu1 Cu2 I1 58.169(13) .
I2 Cu2 I1 98.270(15) .
I3 Cu2 I1 99.420(15) .
N1A N1A Cu2 176.1(4) 3_666
C1A C1A Cu1 177.6(4) 3_665
N1B N1B Cu1 177.6(4) 3_665
C1B C1B Cu2 176.1(4) 3_666
C2 N2 C6 121.4(3) .
C2 N2 C7 120.7(2) .
C6 N2 C7 117.9(2) .
N2 C2 C3 120.3(3) .
N2 C2 H2 119.8 .
C3 C2 H2 119.8 .
C2 C3 C4 119.4(3) .
C2 C3 H3 120.3 .
C4 C3 H3 120.3 .
C5 C4 C3 119.4(3) .
C5 C4 H4 120.3 .
C3 C4 H4 120.3 .
C4 C5 C6 120.1(3) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
N2 C6 C5 119.4(3) .
N2 C6 H6 120.3 .
C5 C6 H6 120.3 .
N2 C7 C8 112.3(2) .
N2 C7 H7A 109.1 .
C8 C7 H7A 109.1 .
N2 C7 H7AB 109.1 .
C8 C7 H7AB 109.1 .
H7A C7 H7AB 107.9 .
C7 C8 C9 114.0(3) .
C7 C8 H8A 108.8 .
C9 C8 H8A 108.8 .
C7 C8 H8AB 108.8 .
C9 C8 H8AB 108.8 .
H8A C8 H8AB 107.6 .
C8 C9 H9A 109.5 .
C8 C9 H9AB 109.5 .
H9A C9 H9AB 109.5 .
C8 C9 H9AC 109.5 .
H9A C9 H9AC 109.5 .
H9AB C9 H9AC 109.5 .
C14 N3 C10 120.7(3) .
C14 N3 C15 119.8(3) .
C10 N3 C15 119.5(3) .
N3 C10 C11 120.5(3) .
N3 C10 H10 119.8 .
C11 C10 H10 119.8 .
C10 C11 C12 119.9(3) .
C10 C11 H11 120.1 .
C12 C11 H11 120.1 .
C11 C12 C13 118.9(3) .
C11 C12 H12 120.5 .
C13 C12 H12 120.5 .
C14 C13 C12 119.9(3) .
C14 C13 H13 120.1 .
C12 C13 H13 120.1 .
N3 C14 C13 120.2(3) .
N3 C14 H14 119.9 .
C13 C14 H14 119.9 .
N3 C15 C16 113.2(3) .
N3 C15 H15A 108.9 .
C16 C15 H15A 108.9 .
N3 C15 H15B 108.9 .
C16 C15 H15B 108.9 .
H15A C15 H15B 107.8 .
C15 C16 C17 110.4(3) .
C15 C16 H16A 109.6 .
C17 C16 H16A 109.6 .
C15 C16 H16B 109.6 .
C17 C16 H16B 109.6 .
H16A C16 H16B 108.1 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6574(5) .
I1 Cu2 2.9262(5) .
I2 Cu2 2.6575(5) .
I2 Cu1 2.7993(5) .
I3 Cu2 2.6917(5) .
I3 Cu1 2.7501(5) .
Cu1 N1B 1.918(3) .
Cu1 C1A 1.918(3) .
Cu1 Cu2 2.4818(6) .
Cu2 C1B 1.906(2) .
Cu2 N1A 1.906(2) .
N1A N1A 1.160(5) 3_666
C1A C1A 1.150(5) 3_665
N1B N1B 1.150(5) 3_665
C1B C1B 1.160(5) 3_666
N2 C2 1.345(4) .
N2 C6 1.354(4) .
N2 C7 1.493(4) .
C2 C3 1.374(4) .
C2 H2 0.9500 .
C3 C4 1.387(4) .
C3 H3 0.9500 .
C4 C5 1.370(4) .
C4 H4 0.9500 .
C5 C6 1.383(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.514(4) .
C7 H7A 0.9900 .
C7 H7AB 0.9900 .
C8 C9 1.524(4) .
C8 H8A 0.9900 .
C8 H8AB 0.9900 .
C9 H9A 0.9800 .
C9 H9AB 0.9800 .
C9 H9AC 0.9800 .
N3 C14 1.347(4) .
N3 C10 1.347(4) .
N3 C15 1.495(4) .
C10 C11 1.368(4) .
C10 H10 0.9500 .
C11 C12 1.374(4) .
C11 H11 0.9500 .
C12 C13 1.381(4) .
C12 H12 0.9500 .
C13 C14 1.370(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.499(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.522(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
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
C6 N2 C2 C3 -0.7(4)
C7 N2 C2 C3 178.8(3)
N2 C2 C3 C4 -1.3(5)
C2 C3 C4 C5 2.4(5)
C3 C4 C5 C6 -1.7(5)
C2 N2 C6 C5 1.4(4)
C7 N2 C6 C5 -178.1(3)
C4 C5 C6 N2 -0.2(4)
C2 N2 C7 C8 103.8(3)
C6 N2 C7 C8 -76.8(3)
N2 C7 C8 C9 -67.1(3)
C14 N3 C10 C11 -0.7(5)
C15 N3 C10 C11 178.9(3)
N3 C10 C11 C12 -0.3(5)
C10 C11 C12 C13 1.0(5)
C11 C12 C13 C14 -0.6(5)
C10 N3 C14 C13 1.1(4)
C15 N3 C14 C13 -178.5(3)
C12 C13 C14 N3 -0.4(5)
C14 N3 C15 C16 -100.5(3)
C10 N3 C15 C16 80.0(4)
N3 C15 C16 C17 -179.2(3)
