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
Lv, Benlian; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 873–875; doi:10.1515/ncrs-2021-0112

data_8104740
_publ_section_title
;
 Crystal structure of
 catena-poly[aqua-(4-iodopyridine-2,6-dicarboxylato-\k3
 N,O,O&#x2032;)-(\m2-4-amino-4H-1,2,4-triazole-\k2 N:N&#x2032;)
 copper(II)], C9H8N5O5CuI
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur 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  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -20.00  29.00   1.00    5.00    --   -9.62 -99.00  30.00   49
  2  \w     -6.00  78.00   1.00    5.00    --   10.64  57.00 -60.00   84
  3  \w    -58.00  30.00   1.00    5.00    --   10.64 -38.00 -30.00   88
  4  \w     -6.00  78.00   1.00    5.00    --   10.64  57.00 150.00   84
  5  \w    -58.00  30.00   1.00    5.00    --   10.64 -38.00  60.00   88
  6  \w    -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       '\w 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/[\s^2^(Fo^2^)+(0.0212P)^2^+7.5482P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;