#------------------------------------------------------------------------------
#$Date: 2022-03-11 11:50:56 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/47/8104740.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_8104740
loop_
_publ_author_name
'Lv, Benlian'
_publ_section_title
;
 Crystal structure of
 catena-poly[aqua-(4-iodopyridine-2,6-dicarboxylato-κ3
 N,O,O′)-(μ2-4-amino-4H-1,2,4-triazole-κ2 N:N′)
 copper(II)], C9H8N5O5CuI
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              873
_journal_page_last               875
_journal_paper_doi               10.1515/ncrs-2021-0112
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C9 H8 Cu I N5 O5'
_chemical_formula_sum            'C9 H8 Cu I N5 O5'
_chemical_formula_weight         456.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0801(4)
_cell_length_b                   6.8489(3)
_cell_length_c                   35.3975(13)
_cell_measurement_reflns_used    12533
_cell_measurement_temperature    291.66(12)
_cell_measurement_theta_max      26.5670
_cell_measurement_theta_min      3.8620
_cell_volume                     2686.19(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.66(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -20.00  29.00   1.00    5.00    --   -9.62 -99.00  30.00   49
  2  ω     -6.00  78.00   1.00    5.00    --   10.64  57.00 -60.00   84
  3  ω    -58.00  30.00   1.00    5.00    --   10.64 -38.00 -30.00   88
  4  ω     -6.00  78.00   1.00    5.00    --   10.64  57.00 150.00   84
  5  ω    -58.00  30.00   1.00    5.00    --   10.64 -38.00  60.00   88
  6  ω    -33.00  37.00   1.00    5.00    --   10.64 -77.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0262603000
_diffrn_orient_matrix_UB_12      -0.0832511000
_diffrn_orient_matrix_UB_13      -0.0086693000
_diffrn_orient_matrix_UB_21      0.0355584000
_diffrn_orient_matrix_UB_22      -0.0161114000
_diffrn_orient_matrix_UB_23      0.0163816000
_diffrn_orient_matrix_UB_31      -0.0462758000
_diffrn_orient_matrix_UB_32      -0.0595922000
_diffrn_orient_matrix_UB_33      0.0075960000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            23030
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.453
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0212P)²+7.5482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2218
_reflns_number_total             2332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0112_suppl.cif
_cod_data_source_block           52b4
_cod_original_cell_volume        2686.20(18)
_cod_database_code               8104740
_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_max   0.491
_shelx_estimated_absorpt_t_min   0.364
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B), N5(H5C,H5D)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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_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 0.60511(3) 0.22740(5) 0.48729(2) 0.03420(12) Uani 1 1 d . . . . .
Cu1 Cu 0.46387(4) 0.45082(9) 0.66587(2) 0.02476(16) Uani 1 1 d . . . . .
O1 O 0.2926(2) 0.4176(4) 0.64443(7) 0.0231(7) Uani 1 1 d . . . . .
O2 O 0.1976(3) 0.3258(5) 0.59169(8) 0.0293(7) Uani 1 1 d . . . . .
O3 O 0.6498(3) 0.4454(5) 0.66933(8) 0.0334(8) Uani 1 1 d . . . . .
O4 O 0.8101(3) 0.4289(6) 0.63146(10) 0.0435(9) Uani 1 1 d . . . . .
O5 O 0.4725(3) 0.7739(5) 0.64672(9) 0.0336(8) Uani 1 1 d . . . . .
H5A H 0.4320 0.7914 0.6266 0.050 Uiso 1 1 d GR . . . .
H5B H 0.5438 0.8050 0.6401 0.050 Uiso 1 1 d GR . . . .
N1 N 0.5017(3) 0.3674(5) 0.61579(9) 0.0203(8) Uani 1 1 d . . . . .
N2 N 0.4495(3) 0.5222(6) 0.71922(9) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.3489(3) 0.5271(7) 0.74187(11) 0.0364(10) Uani 1 1 d . . . . .
N4 N 0.5097(3) 0.5676(5) 0.77657(10) 0.0243(8) Uani 1 1 d . . . . .
N5 N 0.5828(3) 0.6107(6) 0.80829(10) 0.0297(9) Uani 1 1 d . . . . .
H5C H 0.5842 0.5108 0.8234 0.036 Uiso 1 1 d GR . . . .
H5D H 0.6562 0.6361 0.8013 0.036 Uiso 1 1 d GR . . . .
C1 C 0.2897(4) 0.3597(6) 0.61026(12) 0.0208(9) Uani 1 1 d . . . . .
C2 C 0.4122(4) 0.3307(6) 0.59181(12) 0.0195(9) Uani 1 1 d . . . . .
C3 C 0.4377(4) 0.2834(7) 0.55476(12) 0.0249(10) Uani 1 1 d . . . . .
H3 H 0.3763 0.2539 0.5378 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5579(4) 0.2812(7) 0.54364(12) 0.0266(10) Uani 1 1 d . . . . .
C5 C 0.6498(4) 0.3206(7) 0.56921(12) 0.0270(10) Uani 1 1 d . . . . .
H5 H 0.7303 0.3183 0.5619 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6174(4) 0.3630(7) 0.60573(12) 0.0242(10) Uani 1 1 d . . . . .
C7 C 0.7015(4) 0.4156(7) 0.63782(13) 0.0305(11) Uani 1 1 d . . . . .
C8 C 0.5438(4) 0.5452(7) 0.74076(12) 0.0287(11) Uani 1 1 d . . . . .
H8 H 0.6234 0.5460 0.7323 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3885(4) 0.5551(9) 0.77627(14) 0.0395(13) Uani 1 1 d . . . . .
H9 H 0.3397 0.5650 0.7976 0.047 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'
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'
O O 0.0106 0.0060 '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
O1 Cu1 O3 160.22(11) . .
O1 Cu1 O5 92.03(12) . .
O1 Cu1 N5 81.06(12) . 3_646
O3 Cu1 O5 89.64(13) . .
O3 Cu1 N5 99.45(13) . 3_646
O5 Cu1 N5 169.71(12) . 3_646
N1 Cu1 O1 80.04(12) . .
N1 Cu1 O3 80.24(13) . .
N1 Cu1 O5 90.29(14) . .
N1 Cu1 N2 171.34(15) . .
N1 Cu1 N5 95.97(14) . 3_646
N2 Cu1 O1 107.95(13) . .
N2 Cu1 O3 91.65(13) . .
N2 Cu1 O5 92.70(14) . .
N2 Cu1 N5 82.29(15) . 3_646
C1 O1 Cu1 114.1(2) . .
C7 O3 Cu1 113.6(3) . .
Cu1 O5 H5A 111.0 . .
Cu1 O5 H5B 111.0 . .
H5A O5 H5B 103.0 . .
C2 N1 Cu1 119.1(3) . .
C2 N1 C6 122.9(4) . .
C6 N1 Cu1 117.8(3) . .
N3 N2 Cu1 129.5(3) . .
C8 N2 Cu1 121.9(3) . .
C8 N2 N3 107.8(3) . .
C9 N3 N2 105.9(4) . .
C8 N4 N5 128.1(4) . .
C8 N4 C9 105.6(4) . .
C9 N4 N5 126.2(4) . .
Cu1 N5 H5C 120.2 3_656 .
Cu1 N5 H5D 96.2 3_656 .
N4 N5 Cu1 111.0(3) . 3_656
N4 N5 H5C 109.5 . .
N4 N5 H5D 110.6 . .
H5C N5 H5D 108.5 . .
O1 C1 C2 115.3(3) . .
O2 C1 O1 125.7(4) . .
O2 C1 C2 119.0(4) . .
N1 C2 C1 111.5(3) . .
N1 C2 C3 119.9(4) . .
C3 C2 C1 128.5(4) . .
C2 C3 H3 121.0 . .
C2 C3 C4 117.9(4) . .
C4 C3 H3 121.0 . .
C3 C4 I1 120.7(3) . .
C5 C4 I1 118.2(3) . .
C5 C4 C3 121.1(4) . .
C4 C5 H5 121.2 . .
C6 C5 C4 117.6(4) . .
C6 C5 H5 121.2 . .
N1 C6 C5 120.6(4) . .
N1 C6 C7 112.7(4) . .
C5 C6 C7 126.6(4) . .
O3 C7 C6 114.9(4) . .
O4 C7 O3 126.2(4) . .
O4 C7 C6 118.9(4) . .
N2 C8 N4 110.1(4) . .
N2 C8 H8 125.0 . .
N4 C8 H8 125.0 . .
N3 C9 N4 110.6(4) . .
N3 C9 H9 124.7 . .
N4 C9 H9 124.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C4 2.094(4) .
Cu1 O1 2.057(3) .
Cu1 O3 2.065(3) .
Cu1 O5 2.316(3) .
Cu1 N1 1.909(3) .
Cu1 N2 1.957(3) .
Cu1 N5 2.556(4) 3_646
O1 C1 1.274(5) .
O2 C1 1.236(5) .
O3 C7 1.270(5) .
O4 C7 1.227(5) .
O5 H5A 0.8511 .
O5 H5B 0.8509 .
N1 C2 1.330(5) .
N1 C6 1.331(5) .
N2 N3 1.373(5) .
N2 C8 1.304(6) .
N3 C9 1.308(6) .
N4 N5 1.415(5) .
N4 C8 1.331(5) .
N4 C9 1.346(6) .
N5 Cu1 2.556(4) 3_656
N5 H5C 0.8672 .
N5 H5D 0.8677 .
C1 C2 1.519(6) .
C2 C3 1.380(6) .
C3 H3 0.9300 .
C3 C4 1.389(6) .
C4 C5 1.388(6) .
C5 H5 0.9300 .
C5 C6 1.373(6) .
C6 C7 1.513(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
