#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:30:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707240.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_7707240
loop_
_publ_author_name
'Chainok, Kittipong'
'Jittirattanakun, Siripak'
'Theppitak, Chatphorn'
'Jiajaroen, Suwadee'
'Puangsing, Praifon'
'Saphu, Watcharin'
'Kielar, Filip'
'Dungkaew, Winya'
'Rungtaweevoranit, Bunyarat'
'Sukwattanasinitt, Mongkol'
_publ_section_title
;
 Coordination-driven self-assembly of a series of dinuclear
 M₂L₂ mesocates with a bis-bidentate pyridylimine
 ligand.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7736
_journal_page_last               7743
_journal_paper_doi               10.1039/d1dt00146a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H22 N4 O2'
_chemical_formula_sum            'C30 H22 N4 O2'
_chemical_formula_weight         470.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                76.473(2)
_cell_angle_beta                 89.157(2)
_cell_angle_gamma                76.126(2)
_cell_formula_units_Z            1
_cell_length_a                   5.6724(3)
_cell_length_b                   9.5997(5)
_cell_length_c                   11.4710(5)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      28.134
_cell_measurement_theta_min      3.658
_cell_volume                     589.02(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10495
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         3.657
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0449 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.9202.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0495
_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)+(0.0721P)²+0.0709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2100
_reflns_number_total             2905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00146a2.cif
_cod_data_source_block           l1
_cod_depositor_comments
'Adding full bibliography for 7707240--7707244.cif.'
_cod_database_code               7707240
_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_max   0.977
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.0286(2) 0.76522(11) 0.04668(10) 0.0666(3) Uani 1 1 d . . . . .
N1 N 1.0649(2) 0.61512(13) 0.62849(11) 0.0639(4) Uani 1 1 d . . . . .
N2 N 0.6177(2) 0.82735(12) 0.40617(10) 0.0517(3) Uani 1 1 d . . . . .
C1 C 1.2181(3) 0.62835(18) 0.70940(14) 0.0712(5) Uani 1 1 d . . . . .
H1 H 1.332951 0.544099 0.748339 0.085 Uiso 1 1 calc R U . . .
C2 C 1.2169(3) 0.75898(19) 0.73883(14) 0.0689(4) Uani 1 1 d . . . . .
H2 H 1.330900 0.763356 0.794442 0.083 Uiso 1 1 calc R U . . .
C3 C 1.0448(3) 0.88228(18) 0.68482(16) 0.0756(5) Uani 1 1 d . . . . .
H3 H 1.037237 0.972133 0.703985 0.091 Uiso 1 1 calc R U . . .
C4 C 0.8828(3) 0.87127(16) 0.60145(15) 0.0650(4) Uani 1 1 d . . . . .
H4 H 0.762570 0.953472 0.563915 0.078 Uiso 1 1 calc R U . . .
C5 C 0.9010(2) 0.73682(14) 0.57431(11) 0.0471(3) Uani 1 1 d . . . . .
C6 C 0.7460(2) 0.71883(14) 0.47987(12) 0.0506(3) Uani 1 1 d . . . . .
H6 H 0.743048 0.624010 0.474694 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4709(2) 0.80322(13) 0.31756(11) 0.0462(3) Uani 1 1 d . . . . .
C8 C 0.4590(3) 0.89079(16) 0.20246(13) 0.0608(4) Uani 1 1 d . . . . .
H8 H 0.548888 0.961818 0.185171 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3158(3) 0.87439(16) 0.11290(13) 0.0605(4) Uani 1 1 d . . . . .
H9 H 0.311519 0.932786 0.035466 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1793(2) 0.77111(14) 0.13873(12) 0.0501(3) Uani 1 1 d . . . . .
C11 C 0.1819(2) 0.68638(15) 0.25361(13) 0.0531(3) Uani 1 1 d . . . . .
H11 H 0.085301 0.619037 0.271435 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3289(2) 0.70183(15) 0.34241(12) 0.0494(3) Uani 1 1 d . . . . .
H12 H 0.332453 0.643423 0.419788 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0190(2) 0.62884(15) 0.02864(12) 0.0496(3) Uani 1 1 d . . . . .
C14 C -0.1890(2) 0.62372(16) -0.02845(13) 0.0571(4) Uani 1 1 d . . . . .
H14 H -0.317306 0.707350 -0.047866 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2080(2) 0.50530(16) 0.05711(13) 0.0564(4) Uani 1 1 d . . . . .
H15 H 0.348982 0.508393 0.095730 0.068 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'
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
C13 O1 C10 119.17(10) . . ?
C1 N1 C5 117.14(12) . . ?
C6 N2 C7 119.54(11) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.82(14) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.56(14) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.73(14) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.08(14) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.61(12) . . ?
N1 C5 C6 115.17(11) . . ?
C4 C5 C6 122.18(12) . . ?
N2 C6 C5 122.05(12) . . ?
N2 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 N2 118.29(12) . . ?
C8 C7 C12 118.56(12) . . ?
C12 C7 N2 123.06(12) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.98(13) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.63(13) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 O1 117.03(12) . . ?
C11 C10 O1 122.48(12) . . ?
C11 C10 C9 120.32(12) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.66(12) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.79(12) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 O1 116.24(12) . . ?
C15 C13 O1 123.86(12) . . ?
C15 C13 C14 119.76(12) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.20(13) . 2_565 ?
C15 C14 H14 119.9 2_565 . ?
C13 C15 C14 120.04(12) . 2_565 ?
C13 C15 H15 120.0 . . ?
C14 C15 H15 120.0 2_565 . ?
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
O1 C10 1.3880(14) . ?
O1 C13 1.3861(16) . ?
N1 C1 1.3285(18) . ?
N1 C5 1.3310(17) . ?
N2 C6 1.2538(17) . ?
N2 C7 1.4170(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.3771(19) . ?
C5 C6 1.4714(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.3823(19) . ?
C7 C12 1.3844(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.3789(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.3765(19) . ?
C10 C11 1.375(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.3818(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.3740(17) . ?
C13 C15 1.372(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3818(19) 2_565 ?
C15 H15 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
O1 C10 C11 C12 -177.33(12) . . . . ?
O1 C13 C14 C15 175.83(13) . . . 2_565 ?
O1 C13 C15 C14 -175.49(13) . . . 2_565 ?
N1 C1 C2 C3 1.9(3) . . . . ?
N1 C5 C6 N2 -165.96(14) . . . . ?
N2 C7 C8 C9 -178.82(13) . . . . ?
N2 C7 C12 C11 177.58(11) . . . . ?
C1 N1 C5 C4 -1.7(2) . . . . ?
C1 N1 C5 C6 176.14(13) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 N1 2.3(3) . . . . ?
C3 C4 C5 C6 -175.43(15) . . . . ?
C4 C5 C6 N2 11.9(2) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C6 N2 C7 C8 -138.84(15) . . . . ?
C6 N2 C7 C12 44.80(19) . . . . ?
C7 N2 C6 C5 -179.64(12) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C7 C12 C11 1.2(2) . . . . ?
C8 C9 C10 O1 176.54(13) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C10 C11 C12 -2.2(2) . . . . ?
C10 O1 C13 C14 156.04(13) . . . . ?
C10 O1 C13 C15 -28.3(2) . . . . ?
C10 C11 C12 C7 1.0(2) . . . . ?
C12 C7 C8 C9 -2.3(2) . . . . ?
C13 O1 C10 C9 136.24(15) . . . . ?
C13 O1 C10 C11 -48.47(19) . . . . ?
C14 C13 C15 C14 0.0(3) . . . 2_565 ?
C15 C13 C14 C15 0.0(3) . . . 2_565 ?
