Isostructural coordination polymers of the tethering naphthalene anchored bis(2-methylpyridinecarboxamide) ligand: single crystal, XPS, EDS and theoretical studies
Rana, Love Karan; Kaur, Prabhjyot; Bavandsavadkouhi, Alborz; Selopal, Gurpreet Singh; Duong, Adam; New Journal of Chemistry 47 (2023) 5477–5487; doi:10.1039/D3NJ00038A

data_7062351
_publ_section_title
;
 Isostructural coordination polymers of the tethering naphthalene anchored
 bis(2-methylpyridinecarboxamide) ligand: single crystal, XPS, EDS and
 theoretical studies
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5477
_journal_page_last               5487
_journal_paper_doi               10.1039/D3NJ00038A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C24 H20 N4 O2'
_chemical_formula_sum            'C24 H20 N4 O2'
_chemical_formula_weight         396.44
_chemical_name_systematic        L2
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.639(10)
_cell_angle_beta                 98.532(9)
_cell_angle_gamma                113.079(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7788(9)
_cell_length_b                   10.0719(10)
_cell_length_c                   11.6525(15)
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      30.1480
_cell_measurement_theta_min      3.7200
_cell_volume                     988.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   52.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   57.0000  -90.0000 36

  2 omega  -18.00   43.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000   90.0000 61

  3 omega   33.00   72.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   57.0000   30.0000 39

  4 omega   28.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000 -120.0000 39

  5 omega   -1.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000  -30.0000 68

  6 omega   26.00   62.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000  120.0000 36

  7 omega   50.00   78.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597 -118.0000   69.0000 28

  8 omega    9.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   37.0000 -120.0000 88

  9 omega  -47.00   24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -19.0000   90.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0642905000
_diffrn_orient_matrix_UB_12      0.0253731000
_diffrn_orient_matrix_UB_13      -0.0244364000
_diffrn_orient_matrix_UB_21      0.0506875000
_diffrn_orient_matrix_UB_22      0.0266091000
_diffrn_orient_matrix_UB_23      0.0593954000
_diffrn_orient_matrix_UB_31      0.0005243000
_diffrn_orient_matrix_UB_32      -0.0720492000
_diffrn_orient_matrix_UB_33      -0.0102629000
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7397
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.162
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       needles
_exptl_crystal_F_000             416
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_recrystallization_method 'In methanol'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.142
_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     271
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0911
_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/[\s^2^(Fo^2^)+(0.1755P)^2^+0.4870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3047
_refine_ls_wR_factor_ref         0.3399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1885
_reflns_number_total             3465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00038a2.cif
_cod_data_source_block           gndu024
_cod_depositor_comments
'Adding full bibliography for 7062349--7062352.cif.'
_cod_database_code               7062351
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.980
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C3(H3A), C8(H8), C4(H4), C6(H6), C9(H9), C1(H1A), C21(H21),
 C17(H17), C22(H22), C23(H23), C16(H16), C24(H24), C14(H14), C15(H15)
;
_shelx_res_checksum              74145
_olex2_submission_special_instructions 'No special instructions were received'