#------------------------------------------------------------------------------
#$Date: 2023-11-22 12:03:36 +0200 (Wed, 22 Nov 2023) $
#$Revision: 287732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/76/8107659.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_8107659
loop_
_publ_author_name
'Kong, Yang'
'Lu, ChenFei'
'Wang, Chang-Zhao'
'Tian, Bin'
'Dang, YiXuan'
'Han, ZiHao'
_publ_section_title
;
 The crystal structure of
 catena-poly[aqua-(4-iodopyridine-2,6-dicarboxylato-κ 3 N,O,O
 ′)-copper(II)] monohydrate, C7H6NO6ICu
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1057
_journal_page_last               1059
_journal_paper_doi               10.1515/ncrs-2023-0296
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C7 H4 Cu I N O5, H2 O'
_chemical_formula_sum            'C7 H6 Cu I N O6'
_chemical_formula_weight         390.57
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 97.636(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7229(4)
_cell_length_b                   5.1728(2)
_cell_length_c                   20.8336(8)
_cell_measurement_reflns_used    4895
_cell_measurement_temperature    292.7(3)
_cell_measurement_theta_max      25.9940
_cell_measurement_theta_min      4.2160
_cell_volume                     1038.53(7)
_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      292.7(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -79.00  60.00   1.00    5.00    --   -9.62   0.00  30.00  139
  2  ω    -77.00  17.00   1.00    5.00    --   -9.62 -77.00  30.00   94
  3  ω    -26.00   1.00   1.00    5.00    --   -9.62  57.00 150.00   27
  4  ω    -20.00   5.00   1.00    5.00    --   -9.62 -99.00  30.00   25
  5  ω     -6.00  20.00   1.00    5.00    --   -9.62 -99.00-150.00   26
  6  ω      8.00  34.00   1.00    5.00    --   10.64  57.00-180.00   26
  7  ω    -22.00  27.00   1.00    5.00    --   10.64 -94.00-133.00   49
  8  ω    -26.00  50.00   1.00    5.00    --   -9.62  57.00  60.00   76
;
_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      -0.0689864000
_diffrn_orient_matrix_UB_12      -0.0216492000
_diffrn_orient_matrix_UB_13      0.0062812000
_diffrn_orient_matrix_UB_21      -0.0255063000
_diffrn_orient_matrix_UB_22      0.0466114000
_diffrn_orient_matrix_UB_23      -0.0313565000
_diffrn_orient_matrix_UB_31      0.0024154000
_diffrn_orient_matrix_UB_32      -0.1270862000
_diffrn_orient_matrix_UB_33      -0.0125812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9029
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.401
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43378
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.421
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²+1.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1642
_reflns_number_total             1790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0296_suppl_001.cif
_cod_data_source_block           521b7
_cod_original_cell_volume        1038.52(7)
_cod_database_code               8107659
_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.
;
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B)
2.b Rotating group:
 O5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.831
_oxdiff_exptl_absorpt_empirical_full_min 0.559
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 0.79457(3) 0.69797(6) 0.48485(2) 0.03385(14) Uani 1 1 d . . . . .
Cu1 Cu 0.50749(5) 0.18515(8) 0.73115(2) 0.01738(15) Uani 1 1 d . . . . .
O1 O 0.3717(3) 0.4815(5) 0.70608(13) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.3524(3) 0.8389(5) 0.64428(15) 0.0313(7) Uani 1 1 d . . . . .
O3 O 0.6642(3) -0.0708(5) 0.72716(12) 0.0182(6) Uani 1 1 d . . . . .
O4 O 0.8640(3) -0.1049(5) 0.68501(12) 0.0229(6) Uani 1 1 d . . . . .
O5 O 0.4024(3) 0.0298(5) 0.79305(13) 0.0253(6) Uani 1 1 d . . . . .
H5A H 0.4211 -0.1339 0.7975 0.038 Uiso 1 1 d GR . . . .
H5B H 0.3145 0.0313 0.7785 0.038 Uiso 1 1 d GR . . . .
N1 N 0.5878(3) 0.3302(5) 0.66067(14) 0.0156(7) Uani 1 1 d . . . . .
C1 C 0.4062(4) 0.6298(8) 0.66128(19) 0.0226(9) Uani 1 1 d . . . . .
C2 C 0.5289(4) 0.5347(7) 0.63043(18) 0.0170(8) Uani 1 1 d . . . . .
C3 C 0.5832(4) 0.6435(7) 0.57866(19) 0.0221(9) Uani 1 1 d . . . . .
H3 H 0.5408 0.7844 0.5564 0.027 Uiso 1 1 calc R . . . .
C4 C 0.7045(4) 0.5340(8) 0.56084(17) 0.0214(9) Uani 1 1 d . . . . .
C5 C 0.7663(4) 0.3218(7) 0.59436(19) 0.0203(9) Uani 1 1 d . . . . .
H5 H 0.8473 0.2490 0.5832 0.024 Uiso 1 1 calc R . . . .
C6 C 0.7032(4) 0.2229(7) 0.64477(18) 0.0175(9) Uani 1 1 d . . . . .
C7 C 0.7494(4) -0.0023(7) 0.68929(17) 0.0176(8) Uani 1 1 d . . . . .
O6 O 1.0927(3) 0.0919(6) 0.63485(14) 0.0295(7) Uani 1 1 d . . . . .
H6A H 1.1660 0.0025 0.6441 0.044 Uiso 1 1 d G . . . .
H6B H 1.0269 -0.0131 0.6385 0.044 Uiso 1 1 d G . . . .
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 O4 96.21(10) . 2_656
O3 Cu1 O1 160.33(10) . .
O3 Cu1 O4 90.23(10) . 2_656
O5 Cu1 O1 95.83(11) . .
O5 Cu1 O3 102.93(11) . .
O5 Cu1 O4 88.37(11) . 2_656
N1 Cu1 O1 79.91(11) . .
N1 Cu1 O3 80.71(11) . .
N1 Cu1 O4 99.41(11) . 2_656
N1 Cu1 O5 171.46(12) . .
C1 O1 Cu1 114.3(2) . .
C7 O3 Cu1 113.6(2) . .
C7 O4 Cu1 123.4(2) . 2_646
Cu1 O5 H5A 110.8 . .
Cu1 O5 H5B 110.4 . .
H5A O5 H5B 103.2 . .
C2 N1 Cu1 119.1(3) . .
C2 N1 C6 122.7(3) . .
C6 N1 Cu1 118.2(2) . .
O1 C1 C2 114.3(3) . .
O2 C1 O1 126.2(4) . .
O2 C1 C2 119.5(4) . .
N1 C2 C1 112.0(3) . .
N1 C2 C3 120.8(4) . .
C3 C2 C1 127.2(3) . .
C2 C3 H3 121.2 . .
C2 C3 C4 117.7(3) . .
C4 C3 H3 121.2 . .
C3 C4 I1 119.3(3) . .
C5 C4 I1 120.2(3) . .
C5 C4 C3 120.5(4) . .
C4 C5 H5 121.1 . .
C6 C5 C4 117.8(4) . .
C6 C5 H5 121.1 . .
N1 C6 C5 120.5(3) . .
N1 C6 C7 111.0(3) . .
C5 C6 C7 128.5(4) . .
O3 C7 C6 115.4(3) . .
O4 C7 O3 126.1(3) . .
O4 C7 C6 118.5(3) . .
H6A O6 H6B 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C4 2.088(4) .
Cu1 O1 2.045(3) .
Cu1 O3 2.028(2) .
Cu1 O4 2.283(3) 2_656
Cu1 O5 1.924(3) .
Cu1 N1 1.906(3) .
O1 C1 1.287(5) .
O2 C1 1.233(5) .
O3 C7 1.268(5) .
O4 Cu1 2.283(3) 2_646
O4 C7 1.247(4) .
O5 H5A 0.8687 .
O5 H5B 0.8681 .
N1 C2 1.322(5) .
N1 C6 1.333(5) .
C1 C2 1.511(6) .
C2 C3 1.382(6) .
C3 H3 0.9300 .
C3 C4 1.402(6) .
C4 C5 1.394(5) .
C5 H5 0.9300 .
C5 C6 1.383(5) .
C6 C7 1.519(5) .
O6 H6A 0.8500 .
O6 H6B 0.8503 .
