#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/81/2228199.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_2228199
loop_
_publ_author_name
'Zhang, Jinfang'
_publ_section_title
;
 catena-Poly[[[(triphenylphosphane)copper(I)]-di-μ-iodido-[(triphenylphosphane)copper(I)]-μ-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]]
 acetonitrile disolvate]
;
_journal_coeditor_code           ZS2071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1480
_journal_paper_doi               10.1107/S1600536810042807
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 I2 (C12 H8 N6) (C18 H15 P)2], 2C2 H3 N'
_chemical_formula_moiety         'C48 H38 Cu2 I2 N6 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C52 H44 Cu2 I2 N8 P2'
_chemical_formula_weight         1223.80
_chemical_name_systematic
;
catena-Poly[[[(triphenylphosphane)copper(I)]-di-μ-iodido-
[(triphenylphosphane)copper(I)]-μ-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]]
acetonitrile disolvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.344(3)
_cell_length_b                   11.675(2)
_cell_length_c                   18.521(4)
_cell_measurement_reflns_used    10225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0920
_cell_measurement_theta_min      2.8426
_cell_volume                     2616.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXSL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12271
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0404
_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)+(0.0303P)²+0.5456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                4233
_reflns_number_total             5042
_reflns_threshold_expression     I>2sĬ)
_cod_data_source_file            zs2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228199
_cod_database_fobs_code          2228199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 -0.01591(2) -0.05190(2) 0.113971(13) 0.04604(10) Uani d . 1 . .
Cu Cu1 0.11635(4) 0.00036(4) 0.02284(2) 0.04082(13) Uani d . 1 . .
P P1 0.23134(8) 0.14551(8) 0.06241(5) 0.0398(2) Uani d . 1 . .
N N1 0.1998(2) -0.1497(2) 0.01109(16) 0.0407(7) Uani d . 1 . .
N N2 0.4794(3) -0.4221(3) -0.05567(17) 0.0466(8) Uani d . 1 . .
N N3 0.4453(3) -0.4974(3) 0.05724(16) 0.0468(8) Uani d . 1 . .
N N4 0.1913(5) 0.7319(6) 0.2563(3) 0.121(2) Uani d . 1 . .
C C6 0.4276(3) -0.4218(3) 0.0010(2) 0.0393(9) Uani d . 1 . .
C C13 0.3435(3) 0.1093(3) 0.13879(19) 0.0433(9) Uani d . 1 . .
C C2 0.3008(3) -0.3135(3) 0.0653(2) 0.0518(10) Uani d . 1 . .
H H2 0.3187 -0.3623 0.1055 0.062 Uiso calc R 1 . .
C C23 0.0102(5) 0.3983(5) 0.0741(4) 0.101(2) Uani d . 1 . .
H H23 -0.0614 0.4153 0.0498 0.121 Uiso calc R 1 . .
C C22 0.0648(6) 0.4706(5) 0.1276(4) 0.106(2) Uani d . 1 . .
H H22 0.0300 0.5367 0.1394 0.128 Uiso calc R 1 . .
C C21 0.1706(5) 0.4459(4) 0.1637(4) 0.0941(19) Uani d . 1 . .
H H21 0.2070 0.4945 0.2004 0.113 Uiso calc R 1 . .
C C3 0.3460(3) -0.3303(3) 0.00372(19) 0.0383(8) Uani d . 1 . .
C C1 0.2290(3) -0.2235(3) 0.0664(2) 0.0517(10) Uani d . 1 . .
H H1 0.1990 -0.2137 0.1083 0.062 Uiso calc R 1 . .
C C8 0.3772(4) 0.1219(4) -0.0334(2) 0.0648(12) Uani d . 1 . .
H H8 0.3975 0.0542 -0.0078 0.078 Uiso calc R 1 . .
C C7 0.3016(3) 0.1947(3) -0.01016(19) 0.0463(9) Uani d . 1 . .
C C4 0.3140(3) -0.2564(3) -0.0553(2) 0.0483(10) Uani d . 1 . .
H H4 0.3409 -0.2660 -0.0984 0.058 Uiso calc R 1 . .
C C19 0.1689(3) 0.2757(3) 0.0911(2) 0.0481(10) Uani d . 1 . .
C C16 0.5102(4) 0.0355(4) 0.2532(2) 0.0654(13) Uani d . 1 . .
H H16 0.5662 0.0099 0.2910 0.079 Uiso calc R 1 . .
C C5 0.2420(3) -0.1687(3) -0.0490(2) 0.0472(10) Uani d . 1 . .
H H5 0.2214 -0.1197 -0.0890 0.057 Uiso calc R 1 . .
C C17 0.5309(4) 0.1236(4) 0.2086(2) 0.0631(12) Uani d . 1 . .
H H17 0.5998 0.1587 0.2166 0.076 Uiso calc R 1 . .
C C18 0.4468(3) 0.1597(4) 0.1513(2) 0.0554(11) Uani d . 1 . .
H H18 0.4606 0.2190 0.1208 0.066 Uiso calc R 1 . .
C C14 0.3247(4) 0.0209(3) 0.1853(2) 0.0522(10) Uani d . 1 . .
H H14 0.2557 -0.0141 0.1779 0.063 Uiso calc R 1 . .
C C24 0.0620(4) 0.2999(4) 0.0565(3) 0.0708(13) Uani d . 1 . .
H H24 0.0245 0.2500 0.0210 0.085 Uiso calc R 1 . .
C C11 0.3177(5) 0.3187(5) -0.1108(3) 0.0841(16) Uani d . 1 . .
H H11 0.2973 0.3857 -0.1371 0.101 Uiso calc R 1 . .
C C15 0.4076(4) -0.0155(4) 0.2426(2) 0.0646(13) Uani d . 1 . .
H H15 0.3940 -0.0740 0.2737 0.078 Uiso calc R 1 . .
C C10 0.3914(5) 0.2462(6) -0.1326(3) 0.0908(19) Uani d . 1 . .
H H10 0.4206 0.2632 -0.1740 0.109 Uiso calc R 1 . .
C C12 0.2727(4) 0.2936(4) -0.0497(2) 0.0648(12) Uani d . 1 . .
H H12 0.2226 0.3440 -0.0353 0.078 Uiso calc R 1 . .
C C20 0.2222(4) 0.3491(4) 0.1454(3) 0.0706(13) Uani d . 1 . .
H H20 0.2939 0.3326 0.1697 0.085 Uiso calc R 1 . .
C C9 0.4224(4) 0.1483(5) -0.0934(3) 0.0834(16) Uani d . 1 . .
H H9 0.4741 0.0994 -0.1075 0.100 Uiso calc R 1 . .
C C26 -0.0159(6) 0.7161(6) 0.2552(3) 0.125(3) Uani d . 1 . .
H H26A -0.0565 0.7385 0.2076 0.187 Uiso calc R 1 . .
H H26B -0.0362 0.7646 0.2922 0.187 Uiso calc R 1 . .
H H26C -0.0329 0.6380 0.2647 0.187 Uiso calc R 1 . .
C C25 0.1023(7) 0.7271(6) 0.2569(3) 0.0907(19) Uani d . 1 . .
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'
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'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu1 I1 Cu1 . 3 64.51(3) ?
N1 Cu1 P1 . . 112.29(9) ?
N1 Cu1 I1 . . 104.81(9) ?
P1 Cu1 I1 . . 113.43(3) ?
N1 Cu1 I1 . 3 103.87(8) ?
P1 Cu1 I1 . 3 106.64(4) ?
I1 Cu1 I1 . 3 115.49(3) ?
N1 Cu1 Cu1 . 3 117.65(9) ?
P1 Cu1 Cu1 . 3 129.83(4) ?
I1 Cu1 Cu1 . 3 58.07(3) ?
I1 Cu1 Cu1 3 3 57.42(3) ?
C13 P1 C19 . . 105.43(17) ?
C13 P1 C7 . . 104.18(18) ?
C19 P1 C7 . . 103.94(19) ?
C13 P1 Cu1 . . 114.42(13) ?
C19 P1 Cu1 . . 116.59(13) ?
C7 P1 Cu1 . . 111.05(12) ?
C1 N1 C5 . . 116.3(3) ?
C1 N1 Cu1 . . 122.1(2) ?
C5 N1 Cu1 . . 120.8(2) ?
N3 N2 C6 3_645 . 117.8(3) ?
N2 N3 C6 3_645 . 117.0(3) ?
N2 C6 N3 . . 125.2(3) ?
N2 C6 C3 . . 117.7(3) ?
N3 C6 C3 . . 117.0(3) ?
C18 C13 C14 . . 118.3(3) ?
C18 C13 P1 . . 124.4(3) ?
C14 C13 P1 . . 117.3(3) ?
C1 C2 C3 . . 119.3(3) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C22 C23 C24 . . 119.8(5) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
C23 C22 C21 . . 120.4(5) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C20 C21 C22 . . 119.7(5) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C2 C3 C4 . . 117.6(3) ?
C2 C3 C6 . . 121.5(3) ?
C4 C3 C6 . . 120.9(3) ?
N1 C1 C2 . . 123.9(4) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C9 C8 C7 . . 121.1(5) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C12 C7 C8 . . 117.9(4) ?
C12 C7 P1 . . 122.9(3) ?
C8 C7 P1 . . 118.6(3) ?
C5 C4 C3 . . 119.0(4) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C24 C19 C20 . . 119.0(4) ?
C24 C19 P1 . . 117.0(3) ?
C20 C19 P1 . . 123.9(3) ?
C17 C16 C15 . . 120.8(4) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
N1 C5 C4 . . 123.9(3) ?
N1 C5 H5 . . 118.1 ?
C4 C5 H5 . . 118.1 ?
C16 C17 C18 . . 119.0(4) ?
C16 C17 H17 . . 120.5 ?
C18 C17 H17 . . 120.5 ?
C13 C18 C17 . . 121.4(4) ?
C13 C18 H18 . . 119.3 ?
C17 C18 H18 . . 119.3 ?
C15 C14 C13 . . 120.8(4) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C19 C24 C23 . . 120.3(5) ?
C19 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C10 C11 C12 . . 120.7(5) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C16 C15 C14 . . 119.7(4) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C11 C10 C9 . . 119.7(5) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C7 C12 C11 . . 120.5(5) ?
C7 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C21 C20 C19 . . 120.8(5) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C10 C9 C8 . . 120.1(5) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N4 C25 C26 . . 177.2(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.066(3) ?
Cu1 P1 . 2.2388(11) ?
Cu1 I1 3 2.6603(9) ?
Cu1 Cu1 3 2.8293(12) ?
P1 C13 . 1.823(4) ?
P1 C19 . 1.830(4) ?
P1 C7 . 1.831(4) ?
N1 C1 . 1.333(4) ?
N1 C5 . 1.338(4) ?
N2 N3 3_645 1.327(4) ?
N2 C6 . 1.333(5) ?
N3 N2 3_645 1.327(4) ?
N3 C6 . 1.349(4) ?
N4 C25 . 1.102(8) ?
C6 C3 . 1.476(5) ?
C13 C18 . 1.382(5) ?
C13 C14 . 1.393(5) ?
C2 C1 . 1.378(5) ?
C2 C3 . 1.378(5) ?
C2 H2 . 0.9300 ?
C23 C22 . 1.372(8) ?
C23 C24 . 1.385(6) ?
C23 H23 . 0.9300 ?
C22 C21 . 1.376(8) ?
C22 H22 . 0.9300 ?
C21 C20 . 1.373(6) ?
C21 H21 . 0.9300 ?
C3 C4 . 1.387(5) ?
C1 H1 . 0.9300 ?
C8 C9 . 1.374(6) ?
C8 C7 . 1.392(6) ?
C8 H8 . 0.9300 ?
C7 C12 . 1.376(6) ?
C4 C5 . 1.376(5) ?
C4 H4 . 0.9300 ?
C19 C24 . 1.378(5) ?
C19 C20 . 1.384(6) ?
C16 C17 . 1.374(6) ?
C16 C15 . 1.378(6) ?
C16 H16 . 0.9300 ?
C5 H5 . 0.9300 ?
C17 C18 . 1.395(5) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C14 C15 . 1.386(6) ?
C14 H14 . 0.9300 ?
C24 H24 . 0.9300 ?
C11 C10 . 1.361(8) ?
C11 C12 . 1.387(6) ?
C11 H11 . 0.9300 ?
C15 H15 . 0.9300 ?
C10 C9 . 1.368(7) ?
C10 H10 . 0.9300 ?
C12 H12 . 0.9300 ?
C20 H20 . 0.9300 ?
C9 H9 . 0.9300 ?
C26 C25 . 1.460(9) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
