#------------------------------------------------------------------------------
#$Date: 2023-11-22 12:11:55 +0200 (Wed, 22 Nov 2023) $
#$Revision: 287734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/76/8107661.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_8107661
loop_
_publ_author_name
'Kong, Yang'
'Dang, YiXuan'
'Tian, Bin'
'Wang, Chang-Zhao'
'Han, ZiHao'
'Lu, ChenFei'
_publ_section_title
;
 The crystal structure of
 catena-poly[(4-iodopyridine-2,6-dicarboxylato-κ4
 O,N,O′,O′′)(4-imidazol-1-yl-pyridine-\kN)copper(II)],
 C15H9N4O4ICu
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1065
_journal_page_last               1067
_journal_paper_doi               10.1515/ncrs-2023-0302
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C15 H9 Cu I N4 O4'
_chemical_formula_sum            'C15 H9 Cu I N4 O4'
_chemical_formula_weight         499.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 102.610(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6216(4)
_cell_length_b                   13.4754(4)
_cell_length_c                   8.5023(3)
_cell_measurement_reflns_used    10617
_cell_measurement_temperature    272.7(3)
_cell_measurement_theta_max      26.3870
_cell_measurement_theta_min      3.9800
_cell_volume                     1523.01(9)
_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      272.7(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -26.00  58.00   1.00    5.00    --   -9.62  57.00-180.00   84
  2  ω     -8.00  80.00   1.00    5.00    --   10.64  38.00-180.00   88
  3  ω    -19.00  82.00   1.00    5.00    --   10.64  19.00 -30.00  101
  4  ω    -20.00  50.00   1.00    5.00    --   10.64 -99.00 150.00   70
  5  ω     -6.00  78.00   1.00    5.00    --   10.64  57.00  90.00   84
  6  ω    -20.00  50.00   1.00    5.00    --   10.64 -99.00 -90.00   70
  7  ω     -6.00  78.00   1.00    5.00    --   10.64  57.00-120.00   84
  8  ω    -16.00  59.00   1.00    5.00    --   10.64  77.00  30.00   75
;
_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      0.0192007000
_diffrn_orient_matrix_UB_12      -0.0416274000
_diffrn_orient_matrix_UB_13      0.0480539000
_diffrn_orient_matrix_UB_21      0.0481449000
_diffrn_orient_matrix_UB_22      0.0226209000
_diffrn_orient_matrix_UB_23      0.0191749000
_diffrn_orient_matrix_UB_31      -0.0125618000
_diffrn_orient_matrix_UB_32      0.0230197000
_diffrn_orient_matrix_UB_33      0.0680122000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19584
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.390
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26440
_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    2.179
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0297
_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)+(0.0340P)²+2.1840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2391
_reflns_number_total             2628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0302_suppl_001.cif
_cod_data_source_block           9718
_cod_original_cell_volume        1522.99(9)
_cod_database_code               8107661
_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   0.476
_shelx_estimated_absorpt_t_min   0.411
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_olex2_date_sample_data_collection 2017-09-22
_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 2.074
_oxdiff_exptl_absorpt_empirical_full_min 0.547
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6545(3) 0.3373(3) -0.0328(4) 0.0232(8) Uani 1 1 d . . . . .
C2 C 0.7606(3) 0.3532(2) 0.0580(4) 0.0213(8) Uani 1 1 d . . . . .
C3 C 0.8483(3) 0.3543(2) -0.0001(5) 0.0236(8) Uani 1 1 d . . . . .
H3 H 0.8464 0.3473 -0.1095 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9390(3) 0.3663(3) 0.1107(5) 0.0269(9) Uani 1 1 d . . . . .
C5 C 0.9414(3) 0.3786(3) 0.2731(5) 0.0298(9) Uani 1 1 d . . . . .
H5 H 1.0022 0.3878 0.3467 0.036 Uiso 1 1 calc R . . . .
C6 C 0.8520(3) 0.3769(3) 0.3235(4) 0.0236(8) Uani 1 1 d . . . . .
C7 C 0.8335(3) 0.3896(3) 0.4926(5) 0.0307(9) Uani 1 1 d . . . . .
C8 C 0.4367(3) 0.4411(3) 0.2492(4) 0.0301(9) Uani 1 1 d . . . . .
H8 H 0.4362 0.4687 0.1487 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3596(3) 0.4427(3) 0.3229(4) 0.0312(9) Uani 1 1 d . . . . .
H9 H 0.2965 0.4706 0.2840 0.037 Uiso 1 1 calc R . . . .
C10 C 0.4870(3) 0.3661(3) 0.4770(5) 0.0268(9) Uani 1 1 d . . . . .
H10 H 0.5262 0.3323 0.5638 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3357(3) 0.3791(3) 0.5904(5) 0.0238(8) Uani 1 1 d . . . . .
C12 C 0.2319(3) 0.3860(3) 0.5530(5) 0.0300(9) Uani 1 1 d . . . . .
H12 H 0.1971 0.3978 0.4477 0.036 Uiso 1 1 calc R . . . .
C13 C 0.1815(3) 0.3751(3) 0.6759(5) 0.0323(9) Uani 1 1 d . . . . .
H13 H 0.1118 0.3810 0.6514 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3266(3) 0.3467(3) 0.8587(5) 0.0354(10) Uani 1 1 d . . . . .
H14 H 0.3596 0.3311 0.9635 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3837(3) 0.3583(3) 0.7456(5) 0.0311(9) Uani 1 1 d . . . . .
H15 H 0.4534 0.3521 0.7737 0.037 Uiso 1 1 calc R . . . .
Cu1 Cu 0.64444(3) 0.36465(3) 0.28821(6) 0.02408(14) Uani 1 1 d . . . . .
I1 I 1.07119(2) 0.36391(2) 0.02390(4) 0.03558(13) Uani 1 1 d . . . . .
N1 N 0.7656(2) 0.3641(2) 0.2149(4) 0.0213(7) Uani 1 1 d . . . . .
N2 N 0.5175(2) 0.3923(2) 0.3446(4) 0.0270(7) Uani 1 1 d . . . . .
N3 N 0.3922(2) 0.3950(2) 0.4676(3) 0.0232(7) Uani 1 1 d . . . . .
N4 N 0.2275(3) 0.3564(2) 0.8283(5) 0.0364(9) Uani 1 1 d . . . . .
O1 O 0.58789(19) 0.35314(19) 0.0493(3) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.63743(18) 0.3104(2) -0.1752(3) 0.0280(6) Uani 1 1 d . . . . .
O3 O 0.7400(2) 0.3838(2) 0.4993(3) 0.0302(6) Uani 1 1 d . . . . .
O4 O 0.9041(2) 0.4039(3) 0.6046(3) 0.0475(8) Uani 1 1 d . . . . .
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 C1 C2 114.5(3) . .
O2 C1 C2 120.1(3) . .
O2 C1 O1 125.5(3) . .
C3 C2 C1 128.8(3) . .
N1 C2 C1 111.5(3) . .
N1 C2 C3 119.7(3) . .
C4 C3 C2 117.8(4) . .
C3 C4 I1 117.7(3) . .
C5 C4 C3 121.0(4) . .
C5 C4 I1 121.3(3) . .
C6 C5 C4 118.6(4) . .
C5 C6 C7 129.2(3) . .
N1 C6 C5 119.5(3) . .
N1 C6 C7 111.3(3) . .
O3 C7 C6 113.8(3) . .
O4 C7 C6 119.5(4) . .
O4 C7 O3 126.7(4) . .
C9 C8 N2 109.8(3) . .
C8 C9 N3 106.2(3) . .
N2 C10 N3 110.4(3) . .
C12 C11 N3 120.3(3) . .
C15 C11 C12 119.1(4) . .
C15 C11 N3 120.7(4) . .
C13 C12 C11 118.1(4) . .
N4 C13 C12 123.4(4) . .
N4 C14 C15 124.2(4) . .
C11 C15 C14 118.3(4) . .
N1 Cu1 N2 168.22(13) . .
N1 Cu1 O1 80.57(12) . .
N1 Cu1 O2 95.86(10) . 4_566
N1 Cu1 O3 81.46(12) . .
N2 Cu1 O1 95.69(12) . .
N2 Cu1 O2 95.45(11) . 4_566
N2 Cu1 O3 101.31(12) . .
O1 Cu1 O2 92.19(9) . 4_566
O3 Cu1 O1 161.76(11) . .
O3 Cu1 O2 92.73(10) . 4_566
C2 N1 C6 123.4(3) . .
C2 N1 Cu1 118.4(3) . .
C6 N1 Cu1 118.2(3) . .
C8 N2 Cu1 126.0(3) . .
C10 N2 C8 105.5(3) . .
C10 N2 Cu1 128.5(3) . .
C9 N3 C11 126.8(3) . .
C10 N3 C9 108.0(3) . .
C10 N3 C11 125.2(3) . .
C14 N4 C13 116.8(4) . .
C1 O1 Cu1 113.8(2) . .
C1 O2 Cu1 114.4(2) . 4_565
C7 O3 Cu1 115.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.498(5) .
C1 O1 1.278(4) .
C1 O2 1.235(4) .
C2 C3 1.390(5) .
C2 N1 1.329(5) .
C3 C4 1.390(6) .
C4 C5 1.384(6) .
C4 I1 2.090(4) .
C5 C6 1.377(6) .
C6 C7 1.523(6) .
C6 N1 1.339(5) .
C7 O3 1.290(5) .
C7 O4 1.212(5) .
C8 C9 1.336(5) .
C8 N2 1.382(5) .
C9 N3 1.373(5) .
C10 N2 1.330(5) .
C10 N3 1.335(5) .
C11 C12 1.383(5) .
C11 C15 1.369(6) .
C11 N3 1.442(5) .
C12 C13 1.378(6) .
C13 N4 1.334(6) .
C14 C15 1.372(6) .
C14 N4 1.325(6) .
Cu1 N1 1.887(3) .
Cu1 N2 1.929(3) .
Cu1 O1 2.015(3) .
Cu1 O2 2.384(3) 4_566
Cu1 O3 1.990(3) .
O2 Cu1 2.384(3) 4_565
