#------------------------------------------------------------------------------
#$Date: 2022-05-11 10:58:23 +0300 (Wed, 11 May 2022) $
#$Revision: 275324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105211.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_8105211
loop_
_publ_author_name
'Wang, Li-Hua'
'Tai, Xi-Shi'
'Xia, Yu-Pei'
_publ_section_title
;
 The crystal structure of catena-poly[(m2-4,4′-bipyridine-κ2
 N:N)-bis(6-phenylpyridine-2-carboxylato-κ2 N,O) zinc(II)], C34H24N4O4Zn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              305
_journal_page_last               307
_journal_paper_doi               10.1515/ncrs-2022-0003
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C34 H24 N4 O4 Zn'
_chemical_formula_sum            'C34 H24 N4 O4 Zn'
_chemical_formula_weight         617.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 119.605(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2546(14)
_cell_length_b                   11.0510(7)
_cell_length_c                   16.1874(15)
_cell_measurement_reflns_used    3056
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      27.7840
_cell_measurement_theta_min      2.9010
_cell_volume                     2839.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -3.00  66.00   1.00    2.50    --   11.90  77.00 -90.00   69
  2  ω     47.00  73.00   1.00    2.50    --   11.90  77.00  90.00   26
  3  ω     -7.00  88.00   1.00    2.50    --   11.90  77.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245215000
_diffrn_orient_matrix_UB_12      0.0224958000
_diffrn_orient_matrix_UB_13      -0.0468952000
_diffrn_orient_matrix_UB_21      -0.0369139000
_diffrn_orient_matrix_UB_22      -0.0062024000
_diffrn_orient_matrix_UB_23      0.0037230000
_diffrn_orient_matrix_UB_31      0.0053868500
_diffrn_orient_matrix_UB_32      0.0598687500
_diffrn_orient_matrix_UB_33      0.0180139500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0302
_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)+(0.0268P)²+2.1032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2249
_reflns_number_total             2506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0003_suppl.cif
_cod_data_source_block           f01
_cod_database_code               8105211
_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   0.914
_shelx_estimated_absorpt_t_min   0.883
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C16(H16), C17(H17)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Zn1 Zn 0.250000 0.61808(3) 0.500000 0.01819(11) Uani 1 2 d S T P . .
O1 O 0.37476(8) 0.62111(12) 0.57876(9) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.49557(8) 0.72094(14) 0.63175(11) 0.0373(4) Uani 1 1 d . . . . .
N1 N 0.29344(10) 0.79028(15) 0.44464(11) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.25200(9) 0.48000(14) 0.40501(11) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.16811(12) 0.8483(2) 0.29796(14) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.10432(14) 0.9342(2) 0.25404(17) 0.0369(6) Uani 1 1 d . . . . .
H2 H 0.111111 1.010632 0.280930 0.044 Uiso 1 1 calc R U . . .
C3 C 0.03147(15) 0.9070(3) 0.17135(19) 0.0454(7) Uani 1 1 d . . . . .
H3 H -0.010316 0.965367 0.142091 0.055 Uiso 1 1 calc R U . . .
C4 C 0.02049(15) 0.7946(3) 0.13225(19) 0.0519(7) Uani 1 1 d . . . . .
H4 H -0.028923 0.776384 0.076446 0.062 Uiso 1 1 calc R U . . .
C5 C 0.08244(14) 0.7074(2) 0.17516(17) 0.0429(6) Uani 1 1 d . . . . .
H5 H 0.074527 0.630542 0.148612 0.051 Uiso 1 1 calc R U . . .
C6 C 0.15589(13) 0.7348(2) 0.25736(15) 0.0292(5) Uani 1 1 d . . . . .
H6 H 0.197697 0.676304 0.285838 0.035 Uiso 1 1 calc R U . . .
C7 C 0.24951(14) 0.87948(19) 0.38257(15) 0.0285(5) Uani 1 1 d . . . . .
C8 C 0.28229(17) 0.9957(2) 0.39578(18) 0.0495(7) Uani 1 1 d . . . . .
H8 H 0.250433 1.057140 0.354254 0.059 Uiso 1 1 calc R U . . .
C9 C 0.36150(18) 1.0207(2) 0.4698(2) 0.0589(8) Uani 1 1 d . . . . .
H9 H 0.383379 1.098630 0.479021 0.071 Uiso 1 1 calc R U . . .
C10 C 0.40755(15) 0.9286(2) 0.52958(17) 0.0412(6) Uani 1 1 d . . . . .
H10 H 0.462123 0.942112 0.578787 0.049 Uiso 1 1 calc R U . . .
C11 C 0.37131(12) 0.81550(19) 0.51533(14) 0.0249(5) Uani 1 1 d . . . . .
C12 C 0.41885(12) 0.71205(19) 0.58144(14) 0.0221(5) Uani 1 1 d . . . . .
C13 C 0.32232(11) 0.44336(19) 0.40664(14) 0.0239(5) Uani 1 1 d . . . . .
H13 H 0.372763 0.480487 0.449323 0.029 Uiso 1 1 calc R U . . .
C14 C 0.32460(12) 0.35377(19) 0.34881(14) 0.0246(5) Uani 1 1 d . . . . .
H14 H 0.375693 0.331164 0.353749 0.029 Uiso 1 1 calc R U . . .
C15 C 0.25068(11) 0.29731(17) 0.28323(13) 0.0187(4) Uani 1 1 d . . . . .
C16 C 0.17744(12) 0.3340(2) 0.28215(16) 0.0305(5) Uani 1 1 d . . . . .
H16 H 0.126192 0.297894 0.240549 0.037 Uiso 1 1 calc R U . . .
C17 C 0.18098(13) 0.4237(2) 0.34278(16) 0.0317(5) Uani 1 1 d . . . . .
H17 H 0.130984 0.446749 0.340436 0.038 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn1 O1 178.07(8) . 2_556
O1 Zn1 N1 74.96(5) 2_556 2_556
O1 Zn1 N1 103.46(5) 2_556 .
O1 Zn1 N1 103.46(5) . 2_556
O1 Zn1 N1 74.96(5) . .
O1 Zn1 N2 88.42(5) . 2_556
O1 Zn1 N2 88.42(5) 2_556 .
O1 Zn1 N2 92.93(5) . .
O1 Zn1 N2 92.93(6) 2_556 2_556
N1 Zn1 N1 75.02(8) . 2_556
N2 Zn1 N1 99.67(6) . .
N2 Zn1 N1 160.52(6) 2_556 .
N2 Zn1 N1 160.52(6) . 2_556
N2 Zn1 N1 99.67(6) 2_556 2_556
N2 Zn1 N2 91.12(9) 2_556 .
C12 O1 Zn1 122.65(12) . .
C7 N1 Zn1 132.20(13) . .
C11 N1 Zn1 104.63(12) . .
C11 N1 C7 118.16(18) . .
C13 N2 Zn1 123.36(12) . .
C13 N2 C17 116.02(17) . .
C17 N2 Zn1 120.58(13) . .
C2 C1 C7 121.1(2) . .
C6 C1 C2 118.5(2) . .
C6 C1 C7 120.25(19) . .
C1 C2 H2 119.7 . .
C3 C2 C1 120.7(2) . .
C3 C2 H2 119.7 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.0(2) . .
C4 C3 H3 120.0 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.4(2) . .
C5 C4 H4 119.8 . .
C4 C5 H5 120.1 . .
C6 C5 C4 119.7(2) . .
C6 C5 H5 120.1 . .
C1 C6 H6 119.7 . .
C5 C6 C1 120.7(2) . .
C5 C6 H6 119.7 . .
N1 C7 C1 118.26(18) . .
N1 C7 C8 120.5(2) . .
C8 C7 C1 121.1(2) . .
C7 C8 H8 119.7 . .
C9 C8 C7 120.5(2) . .
C9 C8 H8 119.7 . .
C8 C9 H9 120.6 . .
C10 C9 C8 118.8(2) . .
C10 C9 H9 120.6 . .
C9 C10 H10 120.7 . .
C9 C10 C11 118.6(2) . .
C11 C10 H10 120.7 . .
N1 C11 C10 123.3(2) . .
N1 C11 C12 116.24(17) . .
C10 C11 C12 120.44(18) . .
O1 C12 C11 116.10(16) . .
O2 C12 O1 125.4(2) . .
O2 C12 C11 118.46(18) . .
N2 C13 H13 118.1 . .
N2 C13 C14 123.83(17) . .
C14 C13 H13 118.1 . .
C13 C14 H14 120.0 . .
C13 C14 C15 119.95(17) . .
C15 C14 H14 120.0 . .
C14 C15 C15 122.1(2) . 7
C14 C15 C16 116.44(18) . .
C16 C15 C15 121.5(2) . 7
C15 C16 H16 120.1 . .
C17 C16 C15 119.74(18) . .
C17 C16 H16 120.1 . .
N2 C17 C16 124.00(18) . .
N2 C17 H17 118.0 . .
C16 C17 H17 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9861(13) .
Zn1 O1 1.9861(12) 2_556
Zn1 N1 2.3991(16) .
Zn1 N1 2.3991(16) 2_556
Zn1 N2 2.1793(16) .
Zn1 N2 2.1793(16) 2_556
O1 C12 1.275(2) .
O2 C12 1.228(2) .
N1 C7 1.352(3) .
N1 C11 1.342(2) .
N2 C13 1.334(2) .
N2 C17 1.339(3) .
C1 C2 1.395(3) .
C1 C6 1.382(3) .
C1 C7 1.481(3) .
C2 H2 0.9300 .
C2 C3 1.375(3) .
C3 H3 0.9300 .
C3 C4 1.364(4) .
C4 H4 0.9300 .
C4 C5 1.383(3) .
C5 H5 0.9300 .
C5 C6 1.377(3) .
C6 H6 0.9300 .
C7 C8 1.388(3) .
C8 H8 0.9300 .
C8 C9 1.375(3) .
C9 H9 0.9300 .
C9 C10 1.369(4) .
C10 H10 0.9300 .
C10 C11 1.380(3) .
C11 C12 1.512(3) .
C13 H13 0.9300 .
C13 C14 1.377(3) .
C14 H14 0.9300 .
C14 C15 1.386(3) .
C15 C15 1.492(4) 7
C15 C16 1.389(3) .
C16 H16 0.9300 .
C16 C17 1.374(3) .
C17 H17 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zn1 O1 C12 O2 176.72(15) . . . .
Zn1 O1 C12 C11 -4.3(2) . . . .
Zn1 N1 C7 C1 -36.7(3) . . . .
Zn1 N1 C7 C8 146.51(19) . . . .
Zn1 N1 C11 C10 -155.78(18) . . . .
Zn1 N1 C11 C12 23.55(19) . . . .
Zn1 N2 C13 C14 178.06(16) . . . .
Zn1 N2 C17 C16 -178.48(19) . . . .
N1 C7 C8 C9 2.9(4) . . . .
N1 C11 C12 O1 -16.5(3) . . . .
N1 C11 C12 O2 162.55(17) . . . .
N2 C13 C14 C15 0.9(3) . . . .
C1 C2 C3 C4 1.0(4) . . . .
C1 C7 C8 C9 -173.8(2) . . . .
C2 C1 C6 C5 0.2(3) . . . .
C2 C1 C7 N1 152.7(2) . . . .
C2 C1 C7 C8 -30.6(3) . . . .
C2 C3 C4 C5 -0.2(4) . . . .
C3 C4 C5 C6 -0.6(4) . . . .
C4 C5 C6 C1 0.6(4) . . . .
C6 C1 C2 C3 -1.0(3) . . . .
C6 C1 C7 N1 -31.4(3) . . . .
C6 C1 C7 C8 145.4(2) . . . .
C7 N1 C11 C10 2.2(3) . . . .
C7 N1 C11 C12 -178.47(17) . . . .
C7 C1 C2 C3 175.0(2) . . . .
C7 C1 C6 C5 -175.8(2) . . . .
C7 C8 C9 C10 0.5(4) . . . .
C8 C9 C10 C11 -2.5(4) . . . .
C9 C10 C11 N1 1.2(4) . . . .
C9 C10 C11 C12 -178.1(2) . . . .
C10 C11 C12 O1 162.84(19) . . . .
C10 C11 C12 O2 -18.1(3) . . . .
C11 N1 C7 C1 172.59(18) . . . .
C11 N1 C7 C8 -4.2(3) . . . .
C13 N2 C17 C16 -0.6(3) . . . .
C13 C14 C15 C15 177.9(2) . . . 7
C13 C14 C15 C16 -1.7(3) . . . .
C14 C15 C16 C17 1.4(3) . . . .
C15 C15 C16 C17 -178.3(2) 7 . . .
C15 C16 C17 N2 -0.2(4) . . . .
C17 N2 C13 C14 0.3(3) . . . .
