#------------------------------------------------------------------------------
#$Date: 2023-12-06 16:43:51 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247616.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_7247616
loop_
_publ_author_name
'Baig, K. Mohamed Yusuf'
'Kole, Goutam Kumar'
_publ_section_title
;
 Silver(i) coordination polymers of trans-5-styrylpyrimidine -- from
 structural diversity to solid-state reactivity under sunlight
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6204
_journal_page_last               6214
_journal_paper_doi               10.1039/D3CE00756A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C12 H10 N2'
_chemical_formula_weight         182.18
_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     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.989(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3235(11)
_cell_length_b                   11.7383(5)
_cell_length_c                   7.5580(4)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.74
_cell_volume                     1977.80(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24051
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.961
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0433
_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)+(0.0553P)²+0.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3298
_reflns_number_total             4041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00756a2.cif
_cod_data_source_block           YB-79
_cod_depositor_comments
'Adding full bibliography for 7247616--7247621.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247616
_shelx_shelxl_version_number     2018/3
_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_min   0.976
_shelx_estimated_absorpt_t_max   0.982
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
N1 N 0.54976(5) 0.47534(10) 0.69691(17) 0.0641(3) Uani 1 1 d . . . . .
C1 C 0.56373(6) 0.58363(12) 0.6734(2) 0.0663(4) Uani 1 1 d . . . . .
H1 H 0.602017 0.598240 0.635973 0.080 Uiso 1 1 calc R U . . .
C2 C 0.49509(6) 0.45687(10) 0.75139(18) 0.0568(3) Uani 1 1 d . . . . .
H2 H 0.483577 0.381861 0.770006 0.068 Uiso 1 1 calc R U . . .
N2 N 0.52946(5) 0.67290(10) 0.6971(2) 0.0760(4) Uani 1 1 d . . . . .
C3 C 0.45420(5) 0.54178(9) 0.78222(16) 0.0477(3) Uani 1 1 d . . . . .
C5 C 0.39366(5) 0.52156(10) 0.83940(16) 0.0504(3) Uani 1 1 d . . . . .
H5 H 0.367701 0.583574 0.836800 0.060 Uiso 1 1 calc R U . . .
C4 C 0.47482(6) 0.65034(11) 0.7514(2) 0.0675(4) Uani 1 1 d . . . . .
H4 H 0.449203 0.711224 0.769564 0.081 Uiso 1 1 calc R U . . .
C9 C 0.24095(6) 0.28224(11) 1.09473(18) 0.0615(4) Uani 1 1 d . . . . .
H9 H 0.233296 0.216239 1.157770 0.074 Uiso 1 1 calc R U . . .
C8 C 0.29807(6) 0.30389(10) 1.04241(17) 0.0543(3) Uani 1 1 d . . . . .
H8 H 0.328522 0.251794 1.070046 0.065 Uiso 1 1 calc R U . . .
C7 C 0.31108(5) 0.40255(9) 0.94873(15) 0.0455(3) Uani 1 1 d . . . . .
C6 C 0.37207(5) 0.42310(10) 0.89479(16) 0.0493(3) Uani 1 1 d . . . . .
H6 H 0.398242 0.361399 0.899728 0.059 Uiso 1 1 calc R U . . .
C12 C 0.26396(5) 0.47782(10) 0.90753(16) 0.0493(3) Uani 1 1 d . . . . .
H12 H 0.271203 0.543880 0.844160 0.059 Uiso 1 1 calc R U . . .
C11 C 0.20694(6) 0.45558(11) 0.95942(18) 0.0567(3) Uani 1 1 d . . . . .
H11 H 0.176076 0.506587 0.930665 0.068 Uiso 1 1 calc R U . . .
C10 C 0.19520(6) 0.35791(12) 1.05405(18) 0.0616(4) Uani 1 1 d . . . . .
H10 H 0.156695 0.343511 1.089883 0.074 Uiso 1 1 calc R U . . .
C17 C 0.10432(5) 0.76465(10) 0.63221(17) 0.0515(3) Uani 1 1 d . . . . .
H17 H 0.129028 0.828436 0.631774 0.062 Uiso 1 1 calc R U . . .
C24 C 0.20758(6) 0.54828(11) 0.46214(18) 0.0580(3) Uani 1 1 d . . . . .
H24 H 0.178784 0.492423 0.437743 0.070 Uiso 1 1 calc R U . . .
C23 C 0.26568(7) 0.53060(12) 0.41471(19) 0.0656(4) Uani 1 1 d . . . . .
H23 H 0.275573 0.463432 0.357862 0.079 Uiso 1 1 calc R U . . .
C22 C 0.30911(6) 0.61178(13) 0.45101(18) 0.0644(4) Uani 1 1 d . . . . .
H22 H 0.348199 0.600037 0.418117 0.077 Uiso 1 1 calc R U . . .
C21 C 0.29402(6) 0.71099(12) 0.53690(18) 0.0588(3) Uani 1 1 d . . . . .
H21 H 0.323250 0.765744 0.563190 0.071 Uiso 1 1 calc R U . . .
C20 C 0.23596(5) 0.72921(10) 0.58375(16) 0.0512(3) Uani 1 1 d . . . . .
H20 H 0.226459 0.796331 0.641347 0.061 Uiso 1 1 calc R U . . .
C19 C 0.19132(5) 0.64870(10) 0.54618(15) 0.0476(3) Uani 1 1 d . . . . .
C18 C 0.12908(5) 0.66611(10) 0.59181(16) 0.0509(3) Uani 1 1 d . . . . .
H18 H 0.104622 0.601998 0.592515 0.061 Uiso 1 1 calc R U . . .
C13 C -0.07006(6) 0.82486(13) 0.7623(2) 0.0714(4) Uani 1.0000(16) 1 d . . P . .
H13 H -0.109311 0.839311 0.791351 0.086 Uiso 1.0000(16) 1 calc R U P . .
C14 C 0.02020(6) 0.89195(12) 0.6978(2) 0.0709(4) Uani 1.0000(16) 1 d . . P . .
H14 H 0.045770 0.953095 0.680905 0.085 Uiso 1.0000(16) 1 calc R U P . .
C15 C 0.04237(5) 0.78363(10) 0.67732(16) 0.0495(3) Uani 1.0000(16) 1 d . . P . .
C16 C 0.00152(6) 0.69834(11) 0.7051(2) 0.0633(4) Uani 1.0000(16) 1 d . . P . .
H16 H 0.014060 0.623274 0.693606 0.076 Uiso 1.0000(16) 1 calc R U P . .
N3 N -0.05482(5) 0.71682(10) 0.74743(19) 0.0718(4) Uani 1.0000(16) 1 d . . P . .
N4 N -0.03577(6) 0.91435(11) 0.7404(2) 0.0825(4) Uani 1.0000(16) 1 d . . P . .
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'
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
_geom_angle_publ_flag
C1 N1 C2 115.22(11) . . ?
N2 C1 N1 127.18(13) . . ?
N2 C1 H1 116.4 . . ?
N1 C1 H1 116.4 . . ?
N1 C2 C3 124.20(12) . . ?
N1 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C1 N2 C4 115.57(12) . . ?
C4 C3 C2 114.18(11) . . ?
C4 C3 C5 121.52(11) . . ?
C2 C3 C5 124.30(11) . . ?
C6 C5 C3 126.27(11) . . ?
C6 C5 H5 116.9 . . ?
C3 C5 H5 116.9 . . ?
N2 C4 C3 123.66(12) . . ?
N2 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C10 C9 C8 120.26(12) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C8 C7 121.24(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C7 C12 117.64(11) . . ?
C8 C7 C6 119.98(11) . . ?
C12 C7 C6 122.37(10) . . ?
C5 C6 C7 126.16(11) . . ?
C5 C6 H6 116.9 . . ?
C7 C6 H6 116.9 . . ?
C11 C12 C7 120.90(11) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C12 C11 C10 120.50(12) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C9 C10 C11 119.46(12) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C18 C17 C15 126.82(11) . . ?
C18 C17 H17 116.6 . . ?
C15 C17 H17 116.6 . . ?
C23 C24 C19 121.05(13) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C22 C23 C24 120.40(13) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C22 C21 119.34(13) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C20 C21 C22 120.43(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C20 C19 121.01(12) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C19 C24 117.76(11) . . ?
C20 C19 C18 122.38(11) . . ?
C24 C19 C18 119.86(11) . . ?
C17 C18 C19 126.10(11) . . ?
C17 C18 H18 117.0 . . ?
C19 C18 H18 117.0 . . ?
N4 C13 N3 127.06(13) . . ?
N4 C13 H13 116.5 . . ?
N3 C13 H13 116.5 . . ?
N4 C14 C15 123.83(13) . . ?
N4 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C16 114.18(12) . . ?
C14 C15 C17 121.22(11) . . ?
C16 C15 C17 124.60(11) . . ?
N3 C16 C15 124.01(12) . . ?
N3 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C13 N3 C16 115.34(12) . . ?
C13 N4 C14 115.59(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3231(18) . ?
N1 C2 1.3260(16) . ?
C1 N2 1.3151(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.3796(16) . ?
C2 H2 0.9300 . ?
N2 C4 1.3338(17) . ?
C3 C4 1.3787(17) . ?
C3 C5 1.4597(16) . ?
C5 C6 1.3283(16) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C9 C10 1.376(2) . ?
C9 C8 1.3783(18) . ?
C9 H9 0.9300 . ?
C8 C7 1.3958(16) . ?
C8 H8 0.9300 . ?
C7 C12 1.3963(16) . ?
C7 C6 1.4616(16) . ?
C6 H6 0.9300 . ?
C12 C11 1.3762(17) . ?
C12 H12 0.9300 . ?
C11 C10 1.3836(19) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C17 C18 1.3245(16) . ?
C17 C15 1.4587(16) . ?
C17 H17 0.9300 . ?
C24 C23 1.3791(19) . ?
C24 C19 1.3959(17) . ?
C24 H24 0.9300 . ?
C23 C22 1.377(2) . ?
C23 H23 0.9300 . ?
C22 C21 1.3834(19) . ?
C22 H22 0.9300 . ?
C21 C20 1.3779(17) . ?
C21 H21 0.9300 . ?
C20 C19 1.3919(17) . ?
C20 H20 0.9300 . ?
C19 C18 1.4632(16) . ?
C18 H18 0.9300 . ?
C13 N4 1.3153(19) . ?
C13 N3 1.3194(18) . ?
C13 H13 0.9300 . ?
C14 N4 1.3326(17) . ?
C14 C15 1.3761(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.3776(17) . ?
C16 N3 1.3316(17) . ?
C16 H16 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
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.4(2) . . . . ?
C1 N1 C2 C3 0.3(2) . . . . ?
N1 C1 N2 C4 0.3(3) . . . . ?
N1 C2 C3 C4 0.0(2) . . . . ?
N1 C2 C3 C5 178.95(13) . . . . ?
C4 C3 C5 C6 -170.52(14) . . . . ?
C2 C3 C5 C6 10.6(2) . . . . ?
C1 N2 C4 C3 0.1(2) . . . . ?
C2 C3 C4 N2 -0.2(2) . . . . ?
C5 C3 C4 N2 -179.17(14) . . . . ?
C10 C9 C8 C7 0.4(2) . . . . ?
C9 C8 C7 C12 -0.93(18) . . . . ?
C9 C8 C7 C6 -179.91(11) . . . . ?
C3 C5 C6 C7 -178.73(11) . . . . ?
C8 C7 C6 C5 -164.98(12) . . . . ?
C12 C7 C6 C5 16.09(19) . . . . ?
C8 C7 C12 C11 0.65(18) . . . . ?
C6 C7 C12 C11 179.60(11) . . . . ?
C7 C12 C11 C10 0.11(19) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C12 C11 C10 C9 -0.6(2) . . . . ?
C19 C24 C23 C22 0.6(2) . . . . ?
C24 C23 C22 C21 0.5(2) . . . . ?
C23 C22 C21 C20 -0.8(2) . . . . ?
C22 C21 C20 C19 0.1(2) . . . . ?
C21 C20 C19 C24 1.00(18) . . . . ?
C21 C20 C19 C18 -179.10(11) . . . . ?
C23 C24 C19 C20 -1.32(19) . . . . ?
C23 C24 C19 C18 178.78(12) . . . . ?
C15 C17 C18 C19 179.75(11) . . . . ?
C20 C19 C18 C17 17.0(2) . . . . ?
C24 C19 C18 C17 -163.11(12) . . . . ?
N4 C14 C15 C16 -0.1(2) . . . . ?
N4 C14 C15 C17 -179.38(14) . . . . ?
C18 C17 C15 C14 -172.74(14) . . . . ?
C18 C17 C15 C16 8.1(2) . . . . ?
C14 C15 C16 N3 0.3(2) . . . . ?
C17 C15 C16 N3 179.52(13) . . . . ?
N4 C13 N3 C16 -0.2(3) . . . . ?
C15 C16 N3 C13 -0.1(2) . . . . ?
N3 C13 N4 C14 0.4(3) . . . . ?
C15 C14 N4 C13 -0.2(3) . . . . ?
