#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:44:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211560.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_7211560
loop_
_publ_author_name
'Liu, Biao'
'Qiu, Yong-Cai'
'Peng, Guo'
'Deng, Hong'
_publ_section_title
;
 In situ solvothermal syntheses of a heteronuclear copper(I)-alkaline
 metallic tetrazole-based coordination polymer
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              270
_journal_paper_doi               10.1039/b910418f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C2 H3 Cu2 I2 K N4'
_chemical_formula_sum            'C2 H3 Cu2 I2 K N4'
_chemical_formula_weight         503.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.177(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.446(2)
_cell_length_b                   4.2397(5)
_cell_length_c                   12.4437(14)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      1.71
_cell_volume                     980.16(19)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2512
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.008
_exptl_absorpt_correction_T_max  0.1890
_exptl_absorpt_correction_T_min  0.1249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0236
_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)+(0.0252P)²+2.0338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                857
_reflns_number_total             1005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910418f.txt
_cod_data_source_block           1
_cod_original_cell_volume        980.15(19)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7211560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
I2 I 0.35488(3) 0.5000 0.59386(4) 0.03499(16) Uani 1 2 d S
Cu1 Cu 0.42457(5) 0.0000 0.54910(8) 0.0366(3) Uani 1 2 d S
I1 I 0.82900(2) 0.0000 0.93274(4) 0.03280(16) Uani 1 2 d S
Cu2 Cu 0.69710(5) 0.0000 0.94980(9) 0.0467(3) Uani 1 2 d S
C1 C 0.5513(4) 0.0000 0.7665(6) 0.0320(17) Uani 1 2 d S
N4 N 0.5257(3) 0.0000 0.6548(5) 0.0289(14) Uani 1 2 d S
N1 N 0.6229(3) 0.0000 0.7958(5) 0.0333(15) Uani 1 2 d S
N2 N 0.6414(3) 0.0000 0.7013(5) 0.0343(15) Uani 1 2 d S
C2 C 0.5061(4) 0.0000 0.8453(7) 0.054(3) Uani 1 2 d S
H2A H 0.4610 0.1019 0.8099 0.081 Uiso 0.50 1 calc PR
H2B H 0.5308 0.1115 0.9128 0.081 Uiso 0.50 1 calc PR
H2C H 0.4975 -0.2134 0.8637 0.081 Uiso 0.50 1 calc PR
N3 N 0.5823(3) 0.0000 0.6190(5) 0.0288(14) Uani 1 2 d S
K1 K 0.74248(9) 0.5000 0.69112(16) 0.0401(4) Uani 1 2 d S
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'
N N 0.0061 0.0033 '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'
K K 0.2009 0.2494 '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 I2 Cu1 105.56(4) 1_565 .
Cu1 I2 K1 86.81(3) 1_565 5_666
Cu1 I2 K1 86.81(3) . 5_666
Cu1 I2 K1 164.00(3) 1_565 3_445
Cu1 I2 K1 89.92(3) . 3_445
K1 I2 K1 98.29(4) 5_666 3_445
Cu1 I2 K1 89.92(3) 1_565 3_455
Cu1 I2 K1 164.00(3) . 3_455
K1 I2 K1 98.29(4) 5_666 3_455
K1 I2 K1 74.38(4) 3_445 3_455
N4 Cu1 N3 114.9(2) . 5_656
N4 Cu1 I2 108.79(10) . 1_545
N3 Cu1 I2 109.18(8) 5_656 1_545
N4 Cu1 I2 108.79(10) . .
N3 Cu1 I2 109.18(8) 5_656 .
I2 Cu1 I2 105.56(4) 1_545 .
Cu2 I1 Cu2 67.31(3) . 7_657
Cu2 I1 Cu2 67.31(3) . 7_647
Cu2 I1 Cu2 103.11(4) 7_657 7_647
Cu2 I1 K1 81.01(3) . 1_545
Cu2 I1 K1 141.61(3) 7_657 1_545
Cu2 I1 K1 82.87(3) 7_647 1_545
Cu2 I1 K1 81.01(3) . .
Cu2 I1 K1 82.87(3) 7_657 .
Cu2 I1 K1 141.61(3) 7_647 .
K1 I1 K1 70.85(4) 1_545 .
N1 Cu2 I1 111.21(17) . .
N1 Cu2 I1 108.37(10) . 7_657
I1 Cu2 I1 112.69(3) . 7_657
N1 Cu2 I1 108.37(10) . 7_647
I1 Cu2 I1 112.69(3) . 7_647
I1 Cu2 I1 103.11(4) 7_657 7_647
N1 Cu2 Cu2 127.59(8) . 7_657
I1 Cu2 Cu2 57.49(3) . 7_657
I1 Cu2 Cu2 55.20(2) 7_657 7_657
I1 Cu2 Cu2 123.40(5) 7_647 7_657
N1 Cu2 Cu2 127.59(8) . 7_647
I1 Cu2 Cu2 57.49(3) . 7_647
I1 Cu2 Cu2 123.40(5) 7_657 7_647
I1 Cu2 Cu2 55.20(2) 7_647 7_647
Cu2 Cu2 Cu2 91.42(5) 7_657 7_647
N1 C1 N4 108.9(7) . .
N1 C1 C2 126.1(7) . .
N4 C1 C2 125.0(7) . .
N3 N4 C1 105.3(6) . .
N3 N4 Cu1 122.5(4) . .
C1 N4 Cu1 132.3(5) . .
N2 N1 C1 107.0(6) . .
N2 N1 Cu2 122.2(4) . .
C1 N1 Cu2 130.8(5) . .
N3 N2 N1 106.9(5) . .
N3 N2 K1 114.7(3) . .
N1 N2 K1 113.6(3) . .
N3 N2 K1 114.7(3) . 1_545
N1 N2 K1 113.6(3) . 1_545
K1 N2 K1 93.17(17) . 1_545
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 N3 N4 111.9(6) . .
N2 N3 Cu1 125.5(5) . 5_656
N4 N3 Cu1 122.6(4) . 5_656
N2 K1 N2 93.17(17) . 1_565
N2 K1 I2 82.75(13) . 5_666
N2 K1 I2 82.75(13) 1_565 5_666
N2 K1 I2 161.84(14) . 3
N2 K1 I2 94.13(9) 1_565 3
I2 K1 I2 81.71(4) 5_666 3
N2 K1 I2 94.13(9) . 3_545
N2 K1 I2 161.84(14) 1_565 3_545
I2 K1 I2 81.71(4) 5_666 3_545
I2 K1 I2 74.38(4) 3 3_545
N2 K1 I1 122.52(13) . 1_565
N2 K1 I1 72.28(11) 1_565 1_565
I2 K1 I1 144.552(18) 5_666 1_565
I2 K1 I1 75.58(2) 3 1_565
I2 K1 I1 116.86(5) 3_545 1_565
N2 K1 I1 72.28(11) . .
N2 K1 I1 122.52(13) 1_565 .
I2 K1 I1 144.552(18) 5_666 .
I2 K1 I1 116.86(5) 3 .
I2 K1 I1 75.58(2) 3_545 .
I1 K1 I1 70.85(4) 1_565 .
N2 K1 K1 136.58(8) . 1_565
N2 K1 K1 43.42(8) 1_565 1_565
I2 K1 K1 90.0 5_666 1_565
I2 K1 K1 52.808(19) 3 1_565
I2 K1 K1 127.192(19) 3_545 1_565
I1 K1 K1 54.577(18) 1_565 1_565
I1 K1 K1 125.423(18) . 1_565
N2 K1 K1 43.42(8) . 1_545
N2 K1 K1 136.58(8) 1_565 1_545
I2 K1 K1 90.0 5_666 1_545
I2 K1 K1 127.192(19) 3 1_545
I2 K1 K1 52.808(19) 3_545 1_545
I1 K1 K1 125.423(18) 1_565 1_545
I1 K1 K1 54.577(18) . 1_545
K1 K1 K1 180.00(9) 1_565 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 Cu1 2.6621(7) 1_565
I2 Cu1 2.6621(7) .
I2 K1 3.492(2) 5_666
I2 K1 3.5069(15) 3_445
I2 K1 3.5069(15) 3_455
Cu1 N4 2.017(6) .
Cu1 N3 2.057(6) 5_656
Cu1 I2 2.6621(7) 1_545
I1 Cu2 2.6355(11) .
I1 Cu2 2.7067(8) 7_657
I1 Cu2 2.7067(8) 7_647
I1 K1 3.6574(16) 1_545
I1 K1 3.6574(16) .
Cu2 N1 2.030(6) .
Cu2 I1 2.7067(8) 7_657
Cu2 I1 2.7067(8) 7_647
Cu2 Cu2 2.9613(13) 7_657
Cu2 Cu2 2.9613(13) 7_647
C1 N1 1.331(9) .
C1 N4 1.331(9) .
C1 C2 1.497(11) .
N4 N3 1.304(8) .
N1 N2 1.329(9) .
N2 N3 1.293(7) .
N2 K1 2.918(4) .
N2 K1 2.918(4) 1_545
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
N3 Cu1 2.057(6) 5_656
K1 N2 2.918(4) 1_565
K1 I2 3.492(2) 5_666
K1 I2 3.5069(15) 3
K1 I2 3.5069(15) 3_545
K1 I1 3.6574(16) 1_565
K1 K1 4.2397(5) 1_565
K1 K1 4.2397(5) 1_545
